RMG Output

Species (153)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
11.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.39 4.97 4.97 4.97 4.97
Thermo library: BurkeH2O2
 H(11) H(11) [H] 1.01
12.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.56 38.46 4.97 4.97 4.97 4.97
Thermo library: BurkeH2O2
 O(12) O(12) [O] 16.00
13.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.90 43.90 7.15 7.06 7.35 7.87
Thermo library: BurkeH2O2
 OH(13) OH(13) [OH] 17.01
14.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.00 31.21 6.92 6.97 7.21 7.73
Thermo library: BurkeH2O2
 H2(14) H2(14) [H][H] 2.02
15.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.80 45.10 8.03 8.42 9.85 11.27
Thermo library: BurkeH2O2
 H2O(15) H2O(15) O 18.02
16.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.00 36.98 4.97 4.97 4.97 4.97
Thermo library: BurkeH2O2
 Ar(16) Ar(16) [Ar] 39.35
17.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.00 30.12 4.97 4.97 4.97 4.97
Thermo library: BurkeH2O2
 He(17) He(17) [He] 4.00
18.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.00 54.75 8.34 9.46 11.35 12.49
Thermo library: BurkeH2O2
 HO2(18) HO2(18) [O]O 33.01
19.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.53 55.65 10.41 12.34 15.17 16.86
Thermo library: BurkeH2O2
 H2O2(19) H2O2(19) OO 34.01
-1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.00 45.77 6.95 7.09 7.80 8.33
Thermo library: BurkeH2O2
 N2 N2 N#N 28.01
-1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 34.97 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ne Ne [Ne] 20.18
1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.89 56.34 32.98 49.80 71.88 82.16
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene)
 C7H10(1) C7H10(1) C1C=CCCCC=1 94.15
2.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.42 47.21 6.96 7.14 7.93 8.42
Thermo library: BurkeH2O2
 CO(2) CO(2) [C-]#[O+] 28.01
3.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.06 51.08 8.92 10.63 12.96 13.93
Thermo library: BurkeH2O2
 CO2(3) CO2(3) O=C=O 44.01
4.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.83 44.54 8.55 11.11 17.62 21.62
Thermo library: FFCM1(-)
 CH4(4) CH4(4) C 16.04
5.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.54 48.01 10.55 13.08 16.23 18.14
Thermo library: FFCM1(-)
 C2H2(5) C2H2(5) C#C 26.04
6.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.02 66.24 17.20 23.81 32.68 37.26
Thermo library: DFT_QCI_thermo
 C4H4(6) C4H4(6) C#CC=C 52.07
7.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.50 65.50 18.23 30.03 45.39 52.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + ring(Cyclopentadiene)
 C5H6(7) C5H6(7) C1C=CCC=1 66.10
8.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.31 60.26 20.78 28.82 41.25 47.83
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + ring(Cyclopentadiene) + radical(1,3-cyclopentadiene-allyl)
 C5H5(8) C5H5(8) [CH]1C=CC=C1 65.09
9.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.00 49.00 7.02 7.43 8.36 8.71
Thermo library: BurkeH2O2
 O2(9) O2(9) [O][O] 32.00
10.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.05 102.18 39.77 59.86 91.43 106.21
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-
CsHHH)
 C7H16(10) C7H16(10) CCCCCCC 100.20
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.96 72.62 25.78 43.59 69.67 81.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-
Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component:
polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) +
ring(Cyclopentane) + ring(Cyclobutene)
 C7H10(60) C7H10(60) C1=CC2CCCC12 94.15
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.47 99.00 32.09 48.24 70.42 81.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) +
group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(RCCJ) + radical(C=CC=CCJ)
 C7H10(57) C7H10(57) [CH2]C=CC=CC[CH2] 94.15
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.77 74.21 26.16 50.61 73.55 87.45
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Allyl_S)
 C7H11(70) C7H11(70) [CH]1C=CCCCC1 95.16
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.75 72.15 22.17 46.06 66.41 79.67
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) +
radical(C=CCJC=C)
 C7H9(44) C7H9(44) [CH]1C=CCCC=C1 93.15
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.60 87.50 30.14 47.80 69.95 80.86
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH)
+ group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-
Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclopropane)
 C7H10(128) C7H10(128) C=CC=CC1CC1 94.15
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.97 94.12 32.16 48.33 69.70 79.98
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH)
 C7H10(121) C7H10(121) C=CC=CCC=C 94.15
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.43 95.09 34.16 59.95 83.38 97.11
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(Cycloheptene) + radical(ROOJ)
 S(158) S(158) [O]OC1C=CCCCC1 127.16
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.05 73.41 39.46 57.02 78.64 87.95
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + ring(1,3-Cycloheptadiene) + radical(ROOJ)
 S(160) S(160) [O]OC1C=CC=CCC1 125.15
58.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
101.70 99.58 27.96 50.47 71.96 85.04
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) +
group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
group(CsJ2_singlet-CsH) + ring(Cycloheptane)
 C7H10(58) C7H10(58) [C]1CC=CCCC1 94.15
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.87 93.55 30.89 54.96 75.81 87.98
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cycloheptadiene) + radical(ROOJ)
 S(159) S(159) [O]OC1C=CCCC=C1 125.15
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.43 44.09 45.00 64.68 90.56 100.47
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + polycyclic(PolycyclicRing) +
radical(CCJCOOH)
 S(309) S(309) [CH]1CCCCC2OOC12 127.16
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.85 76.20 24.30 47.94 69.09 82.22
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene)
 C7H10(157) C7H10(157) C1=CCCC=CC1 94.15
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.64 42.61 41.47 59.80 83.17 91.13
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated
bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) -
ring(12dioxetane) + ring(Cycloheptene) + ring(12dioxetane) + radical(CCJCOOH)
 S(353) S(353) [CH]1CCC=CC2OOC12 125.15
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.71 73.98 30.96 46.76 64.94 73.64
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) +
ring(1,3,5-Cycloheptatriene)
 C7H8(151) C7H8(151) C1=CC=CCC=C1 92.14
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.52 99.20 34.17 50.70 73.36 84.26
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) +
group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJ)
 C7H11(139) C7H11(139) [CH2]CCC=CC=C 95.16
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.55 52.41 10.29 14.89 22.49 26.19
Thermo library: FFCM1(-)
 C2H4(34) C2H4(34) C=C 28.05
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
46.11 75.82 22.55 34.14 49.67 57.89
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) +
group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) +
radical(C=CC=CCJ)
 C5H7(239) C5H7(239) [CH2]C=CC=C 67.11
437.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.43 97.33 29.82 41.92 58.66 65.72
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-
CdsHH) + group(Cds-CdsHH) + radical(ROOJ)
 S(437) S(437) C=CC(C=C)O[O] 99.11
436.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.05 94.73 30.34 42.27 58.52 66.26
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ)
 S(436) S(436) C=CC=CCO[O] 99.11
485.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.20 114.88 47.22 68.64 99.29 113.55
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs
-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-
CdsHH) + group(Cds-CdsHH)
 S(485) S(485) C=CC(C=C)C(C=C)C=C 134.22
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.87 89.30 28.92 46.21 69.70 80.80
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene)
 C7H10(267) C7H10(267) C=CCC1C=CC1 94.15
473.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.30 114.90 46.56 70.02 99.99 114.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-
Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) +
group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) +
group(Cds-CdsHH) + group(Cds-CdsHH)
 S(473) S(473) C=CC=CCCC=CC=C 134.22
484.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.25 116.27 46.97 69.21 99.86 113.84
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs
-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group
(Cds-CdsHH) + group(Cds-CdsHH)
 S(484) S(484) C=CC=CCC(C=C)C=C 134.22
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.67 94.87 36.18 63.48 88.33 102.18
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(Cycloheptene)
 S(215) S(215) OOC1C=CCCCC1 128.17
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.33 90.98 28.91 54.37 74.18 85.67
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cycloheptadiene) + radical(ROOJ) + radical(C=CCJC(O)C=C)
 S(349) S(349) [O]OC1[CH]C=CCC=C1 124.14
390.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
66.50 79.12 26.02 42.34 62.68 72.27
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds
)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH)
+ group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_diene_1_5)
 C7H8(390) C7H8(390) C1=CC2C=CC2C1 92.14
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.21 76.57 24.37 36.08 52.24 60.35
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) +
group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH)
 C5H8(433) C5H8(433) C=CC=CC 68.12
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
56.55 82.70 26.89 45.63 69.93 81.60
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH)
+ group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + ring(Cyclobutene)
 C7H10(188) C7H10(188) C1=CC(C1)C1CC1 94.15
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.42 86.83 30.39 55.92 78.69 92.15
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-
Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) +
radical(CC(C)OJ)
 S(310) S(310) [O]C1C=CCCCC1 111.16
967.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.57 109.66 37.20 53.79 78.21 87.90
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cd-
Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(RCCJ)
 S(967) S(967) [CH2]CCCC=CC=O 111.16
993.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.75 93.66 32.08 53.15 79.47 92.64
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-
Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclopentane) +
radical(C=COJ)
 S(993) S(993) [O]C=CC1CCCC1 111.16
1101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.42 114.54 37.89 59.49 88.47 101.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdCsH) + ring(Cyclopentane) +
radical(ROOJ)
 S(1101) S(1101) [O]OC(C=O)C1CCCC1 143.16
1085.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.65 102.21 30.86 48.51 76.99 90.63
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) +
group(Cds-OdCsH) + ring(Cyclopentane) + radical(cyclopentane)
 S(1085) S(1085) O=CCC1C[CH]CC1 111.16
1189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.62 112.04 39.46 59.54 88.46 101.73
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + ring(Cyclopentane) +
radical(ROOJ)
 S(1189) S(1189) [O]OC1CCC(CC=O)C1 143.16
1170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.04 78.59 31.08 51.12 79.58 92.28
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group
(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cs-CsOsHH) + polycyclic(s3_5_6_ane) + radical(CCsJOCs)
 S(1170) S(1170) [CH]1CC2CCC(C2)O1 111.16
1071.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.94 97.77 32.75 52.77 78.10 91.54
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-
Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclopentane) +
radical(cyclopentane)
 S(1071) S(1071) OC=CC1C[CH]CC1 111.16
1089.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.24 92.87 34.55 56.61 82.80 96.52
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-
Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclopentane)
 S(1089) S(1089) OC=CC1CCCC1 112.17
1212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.91 107.60 41.34 63.81 89.53 102.65
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) +
group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH)
+ group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) +
ring(Cyclopentane) + radical(ROOJ)
 S(1212) S(1212) [O]OC1CCC(C=CO)C1 143.16
1279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.71 103.69 41.54 64.64 90.99 104.17
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) +
group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH)
+ group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) +
ring(Cyclopentane) + radical(Allyl_T)
 S(1279) S(1279) OC=C[C]1CCC(C1)OO 143.16
1365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.63 123.10 50.89 75.30 101.26 114.03
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-(Cds-
Cds)CsCsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclopentane) +
radical(C3COOJ)
 S(1365) S(1365) [O]OC1(C=CO)CCC(C1)OO 175.16
1366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.10 128.70 49.23 71.42 100.63 112.03
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-
CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH)
+ group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(methylenecyclopentane) +
radical(ROOJ)
 S(1366) S(1366) [O]OC(O)C=C1CCC(C1)OO 175.16
1330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.80 106.29 40.11 60.31 87.90 97.31
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH)
+ group(Cds-CdsCsCs) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) +
ring(methylenecyclopentane)
 S(1330) S(1330) O=CC=C1CCC(C1)OO 142.15
1081.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.03 90.40 31.27 49.59 76.07 86.14
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group
(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + ring(methylenecyclopentane)
 S(1081) S(1081) O=CC=C1CCCC1 110.15
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.95 106.97 39.04 57.98 87.65 101.69
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-
CsHHH) + radical(RCCJ)
 C7H15(68) C7H15(68) [CH2]CCCCCC 99.19
1540.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.65 120.92 46.43 66.98 97.46 112.39
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ)
 S(1540) S(1540) CCCCCCCO[O] 131.19
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.30 108.68 38.07 56.55 86.80 101.70
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-
CsHHH) + radical(RCCJC)
 C7H15(67) C7H15(67) C[CH]CCCCC 99.19
1583.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.72 119.66 46.39 67.29 97.80 112.45
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ)
 S(1583) S(1583) CCCCCC(C)O[O] 131.19
1582.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.82 119.44 48.43 70.76 102.89 117.46
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH)
 S(1582) S(1582) CCCCCC(C)OO 132.20
1542.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.75 120.70 48.43 70.48 102.52 117.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH)
 S(1542) S(1542) CCCCCCCOO 132.20
656.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.50 111.48 43.30 67.89 99.94 115.00
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH)
+ group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group
(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + group(Cds-CdsHH) + ring(Cyclobutene)
 S(656) S(656) C=CC=CCCC1C=CC1 134.22
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.68 99.77 34.38 59.65 83.63 97.21
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(Cycloheptene) + radical(RCCJCC)
 S(303) S(303) OOC1C=CC[CH]CC1 127.16
1706.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.63 98.77 36.62 56.58 85.57 97.49
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + polycyclic(s2_3_6_ane) +
radical(CCJCOOH)
 S(1706) S(1706) OOC1[CH]C2CC2CC1 127.16
1710.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.11 101.51 37.57 58.46 85.78 98.41
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-
CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(Cyclohexene) + radical(Isobutyl)
 S(1710) S(1710) [CH2]C1C=CC(CC1)OO 127.16
1756.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.70 82.62 27.44 47.52 73.92 84.11
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsCsH) +
group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-
CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component:
polycyclic(s4_6_6_ane) - ring(Oxane) - ring(Cyclohexane) +
ring(36dihydro2hpyran) + ring(Cyclohexene)
 S(1756) S(1756) C1=CC2CCC1CO2 110.15
1562.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.78 115.19 41.90 61.35 92.15 107.00
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + radical(CCOJ)
 S(1562) S(1562) CCCCCCC[O] 115.19
1807.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.18 119.18 42.15 60.86 90.74 105.89
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group
(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + radical(RCCJCC)
 S(1807) S(1807) CCC[CH]CCCO 115.19
1849.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.20 130.38 50.72 71.92 102.16 116.99
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group
(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ)
 S(1849) S(1849) CCCC(CCCO)O[O] 147.19
1853.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.95 135.29 51.14 72.03 102.65 117.41
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group
(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(RCCJC)
 S(1853) S(1853) C[CH]CC(CCCO)OO 147.19
1909.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.97 146.27 59.55 82.67 113.81 128.23
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + radical(ROOJ)
 S(1909) S(1909) CC(CC(CCCO)OO)O[O] 179.19
1856.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.01 131.08 53.39 74.75 103.84 117.61
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group
(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
radical(CCsJOH)
 S(1856) S(1856) CCCC(CC[CH]O)OO 147.19
1947.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.32 126.20 49.37 70.29 100.03 113.66
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs
-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH)
 S(1947) S(1947) CCCC(CCC=O)OO 146.18
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.23 90.76 30.93 57.90 79.13 90.74
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cycloheptadiene) + radical(C=CCJC(O)C=C)
 S(348) S(348) OOC1[CH]C=CCC=C1 125.15
2025.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.07 108.74 39.27 65.97 87.40 98.92
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-OsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsOsH)
+ group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group
(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(ROOJ)
 S(2025) S(2025) [O]OC1C=CCC=CC1OO 157.14
2026.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.93 109.02 39.38 65.74 87.44 98.87
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-OsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)(Cds-
Cds)OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) +
radical(ROOJ)
 S(2026) S(2026) [O]OC1C=CC(C=CC1)OO 157.14
807.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.04 79.02 23.46 43.57 70.01 79.84
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) +
group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic
component: polycyclic(s2_3_7_ane) - ring(Cycloheptane) - ring(Ethylene_oxide) +
ring(1,4-Cycloheptadiene) + ring(Ethylene_oxide)
 C7H8O(807) C7H8O(807) C1=CC2OC2C=CC1 108.14
881.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.58 72.14 20.76 33.99 52.26 61.24
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(Cyclobutene)
 C5H8(881) C5H8(881) CC1C=CC1 68.12
1589.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.47 124.34 46.63 67.08 97.87 112.68
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJCC)
 S(1589) S(1589) CC[CH]CCC(C)OO 131.19
2173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.49 135.55 55.21 78.12 109.30 123.79
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-
CsHHH) + radical(ROOJ)
 S(2173) S(2173) CCC(CCC(C)OO)O[O] 163.19
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.35 72.39 22.77 45.85 65.94 78.38
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) +
radical(Allyl_S)
 C7H9(144) C7H9(144) [CH]1C=CCC=CC1 93.15
407.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.01 93.27 30.77 55.19 75.77 88.04
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cycloheptadiene) + radical(ROOJ)
 S(407) S(407) [O]OC1C=CCC=CC1 125.15
2221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.64 42.61 41.47 59.80 83.17 91.13
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated
bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) -
ring(12dioxolane) + ring(Cycloheptene) + ring(12dioxolane) + radical(CCJCOOH)
 S(2221) S(2221) [CH]1CC=CC2CC1OO2 125.15
2222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.81 41.65 41.70 59.83 83.11 91.44
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated
bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) -
ring(12dioxetane) + ring(Cycloheptene) + ring(12dioxetane) + radical(CCJCOOH)
 S(2222) S(2222) [CH]1CC=CCC2OOC12 125.15
2214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.99 80.02 24.89 41.26 65.75 76.49
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH)
+ group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_3_6_ene_1) + radical(Cs_S)
 C7H9(2214) C7H9(2214) [CH]1CC=CC2CC12 93.15
2215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.29 86.38 28.68 44.13 66.59 78.02
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs
-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH)
+ group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cyclohexadiene) +
radical(Isobutyl)
 C7H9(2215) C7H9(2215) [CH2]C1C=CCC=C1 93.15
2298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.69 100.02 36.18 52.76 77.09 87.83
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cyclohexadiene) + radical(ROOJ)
 S(2298) S(2298) [O]OCC1C=CCC=C1 125.15
2329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.93 88.16 32.34 51.07 79.30 90.05
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs
-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
polycyclic(s2_5_6_ene_1) + radical(CCJCOOH)
 S(2329) S(2329) [CH]1CC=CC2COOC12 125.15
868.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.85 80.17 24.57 40.93 65.89 76.84
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH)
+ group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(cyclobutane)
 C7H9(868) C7H9(868) [CH]1CC2C=CCC12 93.15
2335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.41 99.80 38.16 56.30 82.05 92.85
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cyclohexadiene)
 S(2335) S(2335) OOCC1C=CCC=C1 126.15
2330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.56 94.29 31.65 47.13 71.78 82.42
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)(Cds-
Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsOsHH) + group(Cds-CdsCsH)
+ group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cyclohexadiene) + radical(CCOJ)
 S(2330) S(2330) [O]CC1C=CCC=C1 109.15
25.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.09 52.28 8.47 10.44 14.82 16.93
Thermo library: FFCM1(-)
 CH2O(25) CH2O(25) C=O 30.03
2278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.37 72.39 22.73 35.09 54.29 62.26
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-
Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) +
group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(Aromatic_pi_S_1_3)
 C6H7(2278) C6H7(2278) [CH]1C=CC=CC1 79.12
2475.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.16 87.97 29.18 44.60 64.35 73.05
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-
CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) +
ring(1,3-Cyclohexadiene) + radical(ROOJ)
 S(2475) S(2475) [O]OC1C=CC=CC1 111.12
2476.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.32 93.63 29.24 44.26 64.62 73.23
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cyclohexadiene) + radical(ROOJ)
 S(2476) S(2476) [O]OC1C=CCC=C1 111.12
2437.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.80 75.49 21.18 33.65 53.17 61.84
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-
Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group
(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + radical(cyclobutane)
 C6H7(2437) C6H7(2437) [CH]1CC2C=CC12 79.12
2428.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.80 64.24 19.50 32.56 50.02 58.43
Thermo group additivity estimation: group(Cb-H) + group(Cb-H) + group(Cb-H) +
group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene)
 C6H6(2428) C6H6(2428) c1ccccc1 78.11
1566.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.61 63.63 15.37 22.48 34.13 40.15
Thermo library: DFT_QCI_thermo
 C3H6(1566) C3H6(1566) C=CC 42.08
61.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.32 78.54 22.95 33.49 50.14 58.50
Thermo library: DFT_QCI_thermo
 C4H9(61) C4H9(61) [CH2]CCC 57.11
2777.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.86 92.66 30.09 42.16 60.48 69.66
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ)
 S(2777) S(2777) CCCCO[O] 89.11
3032.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.61 97.57 30.57 42.22 60.96 70.11
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(RCCJC)
 S(3032) S(3032) C[CH]CCOO 89.11
3065.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.63 108.54 38.92 52.91 72.12 80.92
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + radical(ROOJ)
 S(3065) S(3065) CC(CCOO)O[O] 121.11
2287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.45 80.50 27.93 43.44 66.74 76.76
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-
Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) +
radical(Aromatic_pi_S_1_3)
 C7H9(2287) C7H9(2287) CC1[CH]C=CC=C1 93.15
3179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.24 94.71 34.38 52.94 76.80 87.54
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-
Cds)H) + ring(1,3-Cyclohexadiene) + radical(ROOJ)
 S(3179) S(3179) CC1C=CC=CC1O[O] 125.15
3152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
67.63 82.22 26.38 41.96 65.64 76.33
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH)
+ group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + radical(cyclobutane)
 C7H9(3152) C7H9(3152) CC1[CH]C2C=CC12 93.15
3180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.31 98.63 35.89 52.96 77.28 87.55
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-CsHHH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
ring(1,4-Cyclohexadiene) + radical(ROOJ)
 S(3180) S(3180) CC1C=CC(C=C1)O[O] 125.15
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.06 46.36 9.20 10.75 14.09 16.25
Thermo library: FFCM1(-)
 CH3(24) CH3(24) [CH3] 15.03
2328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.67 84.97 31.56 50.91 79.04 90.10
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs
-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
polycyclic(s3_6_6_ene_1) + radical(CCJCOOH)
 S(2328) S(2328) [CH]1C2C=CCC1OOC2 125.15
3296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.85 62.03 12.52 16.76 23.70 26.92
Thermo library: FFCM1(-)
 S(3296) S(3296) CO[O] 47.03
1916.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.43 147.04 60.50 83.35 114.88 128.76
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-CsH) + group(O2s-OsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + radical(C2CsJOOH)
 S(1916) S(1916) CC(C[C](CCCO)OO)OO 179.19
3469.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.38 135.94 54.70 74.92 104.44 117.71
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group
(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs)
 S(3469) S(3469) CC(CC(=O)CCCO)OO 162.18
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.61 58.07 12.16 17.13 25.79 30.17
Thermo library: FFCM1(-)
 C2H5(36) C2H5(36) C[CH2] 29.06
3387.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.94 95.85 35.71 54.81 79.37 89.14
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs
-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH)
+ group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) +
ring(1,3-Cyclohexadiene) + radical(CsJOOC)
 S(3387) S(3387) [CH2]OOC1C=CC=CC1 125.15
2675.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.15 79.71 25.41 40.58 59.64 68.10
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) +
group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) +
radical(CC(C)OJ)
 S(2675) S(2675) [O]C1C=CC=CC1 95.12
3620.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.65 91.00 29.20 42.27 60.15 67.25
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) +
group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cd-Cd(CO)H) + group
(Cds-O2d(Cds-Cds)H) + radical(C=CC=CCJ)
 S(3620) S(3620) [CH2]C=CC=CC=O 95.12
3736.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.97 112.51 36.35 50.33 68.62 75.30
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cd-
Cd(CO)H) + group(Cds-CdsHH) + group(Cds-O2d(Cds-Cds)H) + radical(ROOJ)
 S(3736) S(3736) C=CC(C=CC=O)O[O] 127.12
3737.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.31 109.97 36.06 50.76 69.12 76.66
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-O2d)CsOsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(ROOJ)
 S(3737) S(3737) C=CC=CC(C=O)O[O] 127.12
500.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.03 74.15 17.54 24.67 35.32 40.48
Thermo library: DFT_QCI_thermo
 S(500) S(500) CCO[O] 61.06
3735.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.59 108.53 36.90 50.64 68.57 75.82
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(ROOJ)
 S(3735) S(3735) [O]OCC=CC=CC=O 127.12
3653.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.07 61.39 27.01 50.41 63.42 72.74
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-
Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) +
group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Cycloheptane) +
radical(C=CCJCO)
 S(3653) S(3653) [CH]1C=CC=COC1 95.12
3964.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.61 86.63 31.49 55.18 73.38 82.74
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs
-(Cds-O2d)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(Cycloheptane) +
radical(C=CCJCO)
 S(3964) S(3964) O=CC1C=C[CH]COO1 127.12
504.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.05 94.51 32.41 45.75 63.58 71.31
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-CdsHH)
 S(504) S(504) C=CC=CCOO 100.12
555.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.92 89.00 25.88 36.61 53.25 60.95
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) +
group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group
(Cds-CdsHH) + radical(CCOJ)
 C5H7O(555) C5H7O(555) C=CC=CC[O] 83.11
4409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.67 85.57 29.46 40.80 55.81 62.49
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) +
group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) +
radical(C=CCJCO)
 S(4409) S(4409) C=C=C[CH]CO 83.11
4601.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.68 105.48 34.35 46.00 61.77 69.69
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) +
group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds
(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ)
 S(4601) S(4601) C=C(C=CCO)O[O] 115.11
4602.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.75 98.59 35.20 51.36 65.24 73.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)OsHH) +
group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(dioxirane) + radical(CJCOOH)
 S(4602) S(4602) [CH2]C1(C=CCO)OO1 115.11
4600.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.77 107.40 35.15 47.62 63.41 70.72
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group
(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) +
group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(ROOJ)
 S(4600) S(4600) C=C=CC(CO)O[O] 115.11
4621.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.37 94.49 31.51 43.20 57.96 65.61
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group
(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ)
 S(4621) S(4621) C=C([O])C=CCO 99.11
5302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.19 114.46 36.93 49.06 67.28 74.71
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group
(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-
CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + radical(ROOJ)
 S(5302) S(5302) [O]OCC(=O)C=CCO 131.11
5534.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.56 108.74 33.32 50.07 70.57 78.67
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclopentane) +
radical(CCJCOOH)
 S(5534) S(5534) O=C1COOC1[CH]CO 131.11
5200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.80 87.45 33.24 47.16 59.57 66.85
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group
(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ)
 S(5200) S(5200) CC([O])=CC=CO 99.11
5801.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.95 114.63 36.65 48.91 67.05 74.19
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group
(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsH) +
group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + radical(ROOJ)
 S(5801) S(5801) CC(=O)C=CC(O)O[O] 131.11
5695.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.65 92.22 27.26 38.00 54.24 59.51
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-
Cds)Cs) + group(Cd-Cd(CO)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H)
 S(5695) S(5695) CC(=O)C=CC=O 98.10
3701.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.55 84.74 33.71 49.66 64.10 72.13
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-
Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds
(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(3701) S(3701) C=CC=CC=CO 96.13
5213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.33 110.72 35.65 51.40 74.32 84.69
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs
-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-
Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CCJCO) +
radical(CCOJ)
 S(5213) S(5213) C=CC=CC[CH]C[O] 110.15
6718.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.22 98.12 37.78 56.18 75.68 85.75
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds
)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H)
+ group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH)
 S(6718) S(6718) C=CC=CCC=CO 110.15
6590.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.47 109.53 38.94 57.41 75.33 83.50
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) +
group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
radical(C=CCJC(O)C=C) + radical(ROOJ)
 S(6590) S(6590) C=C[CH]C(C=CO)O[O] 128.13
3892.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.47 109.53 38.94 57.41 75.33 83.50
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) +
group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-
CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) +
radical(ROOJ) + radical(C=CCJC(O)C=C)
 S(3892) S(3892) C=CC([CH]C=CO)O[O] 128.13
4445.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.51 107.07 37.22 61.88 81.18 90.88
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-
O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group
(Cds-OdCsH) + ring(Cycloheptane) + radical(ROOJ)
 S(4445) S(4445) [O]OC1C=CC(C=O)OOC1 159.12
4446.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.08 107.88 36.37 61.23 80.88 90.82
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group
(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-
O2d)CsOsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +
group(Cds-OdCsH) + ring(Cycloheptane) + radical(ROOJ)
 S(4446) S(4446) [O]OC1C=CCOOC1C=O 159.12
2768.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.96 92.44 32.11 45.64 65.57 74.66
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH)
 S(2768) S(2768) CCCCOO 90.12
2166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.79 90.22 36.52 58.47 90.08 108.48
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group
(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group
(Cs-CsHHH) + group(Cs-CsHHH) + ring(Tetrahydrofuran)
 S(2166) S(2166) CCC1CCC(C)O1 114.19
3670.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.31 88.81 28.76 40.00 55.08 61.87
Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cd-
Cd(CCO)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-(Cdd-O2d)CsH) + group(Cds-
CdsHH)
 S(3670) S(3670) C=CC=CC=C=O 94.11
7114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.23 108.44 37.03 50.77 67.26 74.58
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs
-(Cds-Cdd-O2d)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds
-(Cdd-O2d)CsH) + group(Cds-CdsHH) + radical(ROOJ) + radical(C=CCJC(O)C=C)
 S(7114) S(7114) C=C[CH]C(C=C=O)O[O] 126.11

Reactions (830)

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Reactant 1:   Reactant 2:   Product 1:   Product 2:

 

Reaction List:

IndexReactionFamily
1. O2(9) + H(11) ⇔ O(12) + OH(13) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+5.8+6.3
Arrhenius(A=(1.04e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 16.36
S298 (cal/mol*K) = 5.97
G298 (kcal/mol) = 14.58
! Library reaction: BurkeH2O2inN2 ! Flux pairs: O2(9), OH(13); H(11), O(12); O2(9)+H(11)=O(12)+OH(13) 1.040000e+14 0.000 15.286
2. O(12) + H2(14) ⇔ H(11) + OH(13) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.2+6.9
MultiArrhenius(arrhenius=[Arrhenius(A=(3.818e+12,'cm^3/(mol*s)'), n=0, Ea=(7948,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.792e+14,'cm^3/(mol*s)'), n=0, Ea=(19170,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 1.44
S298 (cal/mol*K) = 1.62
G298 (kcal/mol) = 0.96
! Library reaction: BurkeH2O2inN2 O(12)+H2(14)=H(11)+OH(13) 3.818000e+12 0.000 7.948 DUPLICATE ! Library reaction: BurkeH2O2inN2 O(12)+H2(14)=H(11)+OH(13) 8.792000e+14 0.000 19.170 DUPLICATE
3. OH(13) + H2(14) ⇔ H(11) + H2O(15) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.1+6.6+6.9
Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.60
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = -13.82
! Library reaction: BurkeH2O2inN2 ! Flux pairs: OH(13), H2O(15); H2(14), H(11); OH(13)+H2(14)=H(11)+H2O(15) 2.160000e+08 1.510 3.430
4. OH(13) + OH(13) ⇔ O(12) + H2O(15) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(33400,'cm^3/(mol*s)'), n=2.42, Ea=(-1930,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.04
S298 (cal/mol*K) = -4.24
G298 (kcal/mol) = -14.78
! Library reaction: BurkeH2O2inN2 ! Flux pairs: OH(13), H2O(15); OH(13), O(12); OH(13)+OH(13)=O(12)+H2O(15) 3.340000e+04 2.420 -1.930
5. H2(14) ⇔ H(11) + H(11) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.4-12.3-5.1-1.6
log10(k(10 bar)/[mole,m,s]) -33.4-11.3-4.1-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(4.577e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104380,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(SMILES="O=C=O"): 3.8, Molecule(SMILES="[C-]#[O+]"): 1.9, Molecule(SMILES="[H][H]"): 2.5, Molecule(SMILES="O"): 12, Molecule(SMILES="[Ar]"): 0, Molecule(SMILES="[He]"): 0})
H298 (kcal/mol) = 104.20
S298 (cal/mol*K) = 23.57
G298 (kcal/mol) = 97.18
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2(14), H(11); H2(14), H(11); H2(14)+M=H(11)+H(11)+M 4.577e+19 -1.400 104.380 CO2(3)/3.80/ H2O(15)/12.00/ H2(14)/2.50/ He(17)/0.00/ CO(2)/1.90/ Ar(16)/0.00/
6. H2(14) + Ar(16) ⇔ H(11) + H(11) + Ar(16) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.20
S298 (cal/mol*K) = 23.57
G298 (kcal/mol) = 97.18
! Library reaction: BurkeH2O2inN2 ! Flux pairs: Ar(16), Ar(16); H2(14), H(11); H2(14), H(11); H2(14)+Ar(16)=H(11)+H(11)+Ar(16) 5.840000e+18 -1.100 104.380
7. H2(14) + He(17) ⇔ H(11) + H(11) + He(17) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.20
S298 (cal/mol*K) = 23.57
G298 (kcal/mol) = 97.18
! Library reaction: BurkeH2O2inN2 ! Flux pairs: He(17), He(17); H2(14), H(11); H2(14), H(11); H2(14)+He(17)=H(11)+H(11)+He(17) 5.840000e+18 -1.100 104.380
8. O(12) + O(12) ⇔ O2(9) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.4+3.1+2.9
log10(k(10 bar)/[mole,m,s]) +4.8+4.4+4.1+3.9
ThirdBody(arrheniusLow=Arrhenius(A=(6.165e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(SMILES="O=C=O"): 3.8, Molecule(SMILES="[C-]#[O+]"): 1.9, Molecule(SMILES="[H][H]"): 2.5, Molecule(SMILES="O"): 12, Molecule(SMILES="[Ar]"): 0, Molecule(SMILES="[He]"): 0})
H298 (kcal/mol) = -119.12
S298 (cal/mol*K) = -27.92
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inN2 ! Flux pairs: O(12), O2(9); O(12), O2(9); O(12)+O(12)+M=O2(9)+M 6.165e+15 -0.500 0.000 CO2(3)/3.80/ H2O(15)/12.00/ H2(14)/2.50/ He(17)/0.00/ CO(2)/1.90/ Ar(16)/0.00/
9. O(12) + O(12) + Ar(16) ⇔ O2(9) + Ar(16) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.12
S298 (cal/mol*K) = -27.92
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inN2 ! Flux pairs: O(12), O2(9); Ar(16), Ar(16); O(12), Ar(16); O(12)+O(12)+Ar(16)=O2(9)+Ar(16) 1.886000e+13 0.000 -1.788
10. O(12) + O(12) + He(17) ⇔ O2(9) + He(17) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.12
S298 (cal/mol*K) = -27.92
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inN2 ! Flux pairs: O(12), O2(9); He(17), He(17); O(12), He(17); O(12)+O(12)+He(17)=O2(9)+He(17) 1.886000e+13 0.000 -1.788
11. H(11) + O(12) ⇔ OH(13) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.8+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +6.4+5.8+5.4+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(4.714e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(SMILES="O=C=O"): 3.8, Molecule(SMILES="[C-]#[O+]"): 1.9, Molecule(SMILES="[H][H]"): 2.5, Molecule(SMILES="O"): 12, Molecule(SMILES="[Ar]"): 0.75, Molecule(SMILES="[He]"): 0.75})
H298 (kcal/mol) = -102.76
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.22
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H(11), OH(13); O(12), OH(13); H(11)+O(12)+M=OH(13)+M 4.714e+18 -1.000 0.000 CO2(3)/3.80/ H2O(15)/12.00/ H2(14)/2.50/ He(17)/0.75/ CO(2)/1.90/ Ar(16)/0.75/
12. H2O(15) ⇔ H(11) + OH(13) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-13.5-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -37.6-12.5-4.5-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(6.064e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120790,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(SMILES="O=C=O"): 3.8, Molecule(SMILES="[C-]#[O+]"): 1.9, Molecule(SMILES="[H][H]"): 3, Molecule(SMILES="O"): 0, Molecule(SMILES="N#N"): 2, Molecule(SMILES="[O][O]"): 1.5, Molecule(SMILES="[He]"): 1.1})
H298 (kcal/mol) = 118.80
S298 (cal/mol*K) = 26.19
G298 (kcal/mol) = 111.00
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O(15), H(11); H2O(15), OH(13); H2O(15)+M=H(11)+OH(13)+M 6.064e+27 -3.322 120.790 CO2(3)/3.80/ H2O(15)/0.00/ H2(14)/3.00/ He(17)/1.10/ O2(9)/1.50/ N2/2.00/ CO(2)/1.90/
13. H2O(15) + H2O(15) ⇔ H(11) + OH(13) + H2O(15) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.1-13.6-5.3-1.2
Arrhenius(A=(1.006e+26,'cm^3/(mol*s)'), n=-2.44, Ea=(120180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 118.80
S298 (cal/mol*K) = 26.19
G298 (kcal/mol) = 111.00
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O(15), H2O(15); H2O(15), H(11); H2O(15), OH(13); H2O(15)+H2O(15)=H(11)+OH(13)+H2O(15) 1.006000e+26 -2.440 120.180
14. O2(9) + H(11) ⇔ HO2(18) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.2+4.6+4.1+3.8
log10(k(10 bar)/[mole,m,s]) +6.2+5.5+5.1+4.8
Troe(arrheniusHigh=Arrhenius(A=(4.65084e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.366e+20,'cm^6/(mol^2*s)'), n=-1.72, Ea=(524.8,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(SMILES="O=C=O"): 3.8, Molecule(SMILES="[C-]#[O+]"): 1.9, Molecule(SMILES="[H][H]"): 2, Molecule(SMILES="O"): 14, Molecule(SMILES="[Ar]"): 0.67, Molecule(SMILES="[O][O]"): 0.78, Molecule(SMILES="[He]"): 0.8})
H298 (kcal/mol) = -49.10
S298 (cal/mol*K) = -21.64
G298 (kcal/mol) = -42.65
! Library reaction: BurkeH2O2inN2 ! Flux pairs: O2(9), HO2(18); H(11), HO2(18); O2(9)+H(11)(+M)=HO2(18)(+M) 4.651e+12 0.440 0.000 CO2(3)/3.80/ H2O(15)/14.00/ H2(14)/2.00/ He(17)/0.80/ O2(9)/0.78/ CO(2)/1.90/ Ar(16)/0.67/ LOW/ 6.366e+20 -1.720 0.525 / TROE/ 5.000e-01 1e-30 1e+30 /
15. H(11) + HO2(18) ⇔ O2(9) + H2(14) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.5
Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1451,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -55.10
S298 (cal/mol*K) = -1.93
G298 (kcal/mol) = -54.52
! Library reaction: BurkeH2O2inN2 ! Flux pairs: HO2(18), O2(9); H(11), H2(14); H(11)+HO2(18)=O2(9)+H2(14) 2.750000e+06 2.090 -1.451
16. H(11) + HO2(18) ⇔ OH(13) + OH(13) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.8+7.8
Arrhenius(A=(7.079e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.30
S298 (cal/mol*K) = 5.66
G298 (kcal/mol) = -38.99
! Library reaction: BurkeH2O2inN2 ! Flux pairs: HO2(18), OH(13); H(11), OH(13); H(11)+HO2(18)=OH(13)+OH(13) 7.079000e+13 0.000 0.295
17. O(12) + HO2(18) ⇔ O2(9) + OH(13) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.7+7.8
Arrhenius(A=(2.85e+10,'cm^3/(mol*s)'), n=1, Ea=(-723.93,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.66
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -53.57
! Library reaction: BurkeH2O2inN2 ! Flux pairs: HO2(18), O2(9); O(12), OH(13); O(12)+HO2(18)=O2(9)+OH(13) 2.850000e+10 1.000 -0.724
18. OH(13) + HO2(18) ⇔ O2(9) + H2O(15) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(2.89e+13,'cm^3/(mol*s)'), n=0, Ea=(-497,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.70
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -68.34
! Library reaction: BurkeH2O2inN2 ! Flux pairs: HO2(18), O2(9); OH(13), H2O(15); OH(13)+HO2(18)=O2(9)+H2O(15) 2.890000e+13 0.000 -0.497
19. HO2(18) + HO2(18) ⇔ O2(9) + H2O2(19) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.9+7.3
MultiArrhenius(arrhenius=[Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(11982,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1629.3,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -38.53
S298 (cal/mol*K) = -4.85
G298 (kcal/mol) = -37.08
! Library reaction: BurkeH2O2inN2 HO2(18)+HO2(18)=O2(9)+H2O2(19) 4.200000e+14 0.000 11.982 DUPLICATE ! Library reaction: BurkeH2O2inN2 HO2(18)+HO2(18)=O2(9)+H2O2(19) 1.300000e+11 0.000 -1.629 DUPLICATE
20. H2O2(19) ⇔ OH(13) + OH(13) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.0+1.8+4.8+6.2
log10(k(10 bar)/[mole,m,s]) -7.3+2.7+5.8+7.2
Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(SMILES="O=C=O"): 1.6, Molecule(SMILES="[C-]#[O+]"): 2.8, Molecule(SMILES="OO"): 7.7, Molecule(SMILES="[H][H]"): 3.7, Molecule(SMILES="O"): 7.5, Molecule(SMILES="N#N"): 1.5, Molecule(SMILES="[O][O]"): 1.2, Molecule(SMILES="[He]"): 0.65})
H298 (kcal/mol) = 50.33
S298 (cal/mol*K) = 32.15
G298 (kcal/mol) = 40.75
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O2(19), OH(13); H2O2(19), OH(13); H2O2(19)(+M)=OH(13)+OH(13)(+M) 2.000e+12 0.900 48.749 H2O2(19)/7.70/ H2(14)/3.70/ He(17)/0.65/ O2(9)/1.20/ CO2(3)/1.60/ N2/1.50/ CO(2)/2.80/ H2O(15)/7.50/ LOW/ 2.490e+24 -2.300 48.749 / TROE/ 4.300e-01 1e-30 1e+30 /
21. H(11) + H2O2(19) ⇔ OH(13) + H2O(15) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.8+6.9
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.47
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = -70.25
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O2(19), H2O(15); H(11), OH(13); H(11)+H2O2(19)=OH(13)+H2O(15) 2.410000e+13 0.000 3.970
22. H(11) + H2O2(19) ⇔ H2(14) + HO2(18) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.5+6.8
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.57
S298 (cal/mol*K) = 2.92
G298 (kcal/mol) = -17.44
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O2(19), HO2(18); H(11), H2(14); H(11)+H2O2(19)=H2(14)+HO2(18) 4.820000e+13 0.000 7.950
23. O(12) + H2O2(19) ⇔ OH(13) + HO2(18) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.8+7.1
Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.13
S298 (cal/mol*K) = 4.54
G298 (kcal/mol) = -16.48
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O2(19), HO2(18); O(12), OH(13); O(12)+H2O2(19)=OH(13)+HO2(18) 9.550000e+06 2.000 3.970
24. OH(13) + H2O2(19) ⇔ H2O(15) + HO2(18) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -31.17
S298 (cal/mol*K) = 0.30
G298 (kcal/mol) = -31.26
! Library reaction: BurkeH2O2inN2 OH(13)+H2O2(19)=H2O(15)+HO2(18) 1.740000e+12 0.000 0.318 DUPLICATE ! Library reaction: BurkeH2O2inN2 OH(13)+H2O2(19)=H2O(15)+HO2(18) 7.590000e+13 0.000 7.270 DUPLICATE
25. H(11) + HO2(18) ⇔ O(12) + H2O(15) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.4+7.6
Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.55, Ea=(-160.1,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.34
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -53.76
! Library reaction: BurkeH2O2inN2 ! Flux pairs: HO2(18), H2O(15); H(11), O(12); H(11)+HO2(18)=O(12)+H2O(15) 2.900000e+08 1.550 -0.160
26. H(11) + HO2(18) ⇔ H2O2(19) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.7+7.7+7.7
log10(k(10 bar)/[mole,m,s]) +8.7+8.7+8.7+8.7
ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=1.25, Ea=(-270,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -87.63
S298 (cal/mol*K) = -26.49
G298 (kcal/mol) = -79.74
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H(11), H2O2(19); HO2(18), H2O2(19); H(11)+HO2(18)+M=H2O2(19)+M 6.000e+14 1.250 -0.270
27. OH(13) + OH(13) ⇔ O2(9) + H2(14) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4-4.2-0.4+1.5
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0.51, Ea=(50500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.80
S298 (cal/mol*K) = -7.59
G298 (kcal/mol) = -15.54
! Library reaction: BurkeH2O2inN2 ! Flux pairs: OH(13), O2(9); OH(13), H2(14); OH(13)+OH(13)=O2(9)+H2(14) 2.000000e+11 0.510 50.500
28. O(12) + H2O(15) ⇔ O2(9) + H2(14) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.4-8.1-2.9-0.3
Arrhenius(A=(1.07e+10,'cm^3/(mol*s)'), n=0.97, Ea=(68700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.76
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = -0.76
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O(15), O2(9); O(12), H2(14); O(12)+H2O(15)=O2(9)+H2(14) 1.070000e+10 0.970 68.700
29. O(12) + H2O2(19) ⇔ O2(9) + H2O(15) BurkeH2O2inN2
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.1+5.3+5.5
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.83
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -84.83
! Library reaction: BurkeH2O2inN2 ! Flux pairs: H2O2(19), O2(9); O(12), H2O(15); O(12)+H2O2(19)=O2(9)+H2O(15) 8.430000e+11 0.000 3.970
30. O(12) + OH(13) ⇔ HO2(18) BurkeH2O2inN2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+4.1+3.9+3.8
log10(k(10 bar)/[mole,m,s]) +5.4+5.1+4.9+4.8
ThirdBody(arrheniusLow=Arrhenius(A=(1e+15,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -65.46
S298 (cal/mol*K) = -27.61
G298 (kcal/mol) = -57.23
! Library reaction: BurkeH2O2inN2 ! Flux pairs: O(12), HO2(18); OH(13), HO2(18); O(12)+OH(13)+M=HO2(18)+M 1.000e+15 0.000 0.000
31. CO(2) + O(12) ⇔ CO2(3) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.4+2.7+2.6+2.4
log10(k(10 bar)/[mole,m,s]) +3.4+3.7+3.6+3.4
Lindemann(arrheniusHigh=Arrhenius(A=(1.88e+11,'cm^3/(mol*s)'), n=0, Ea=(2430,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+21,'cm^6/(mol^2*s)'), n=-2.1, Ea=(5500,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(SMILES="O=C=O"): 3.8, Molecule(SMILES="[C-]#[O+]"): 1.9, Molecule(SMILES="CO"): 3.0, Molecule(SMILES="O"): 12.0, Molecule(SMILES="[Ar]"): 0.87, Molecule(SMILES="C"): 2.0, Molecule(SMILES="C=O"): 2.5, Molecule(SMILES="CC"): 3.0, Molecule(SMILES="[He]"): 2.5})
H298 (kcal/mol) = -127.20
S298 (cal/mol*K) = -34.59
G298 (kcal/mol) = -116.89
! Library reaction: FFCM1(-) ! Flux pairs: CO(2), CO2(3); O(12), CO2(3); CO(2)+O(12)(+M)=CO2(3)(+M) 1.880e+11 0.000 2.430 He(17)/2.50/ CO2(3)/3.80/ CO(2)/1.90/ H2O(15)/12.00/ Ar(16)/0.87/ CH2O(25)/2.50/ CH4(4)/2.00/ LOW/ 1.400e+21 -2.100 5.500 /
33. CO(2) + OH(13) ⇔ CO2(3) + H(11) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.2+5.4+5.6
MultiArrhenius(arrhenius=[Arrhenius(A=(61870,'cm^3/(mol*s)'), n=2.053, Ea=(-356,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.017e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(332,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -24.44
S298 (cal/mol*K) = -12.64
G298 (kcal/mol) = -20.67
! Library reaction: FFCM1(-) CO(2)+OH(13)=CO2(3)+H(11) 6.187000e+04 2.053 -0.356 DUPLICATE ! Library reaction: FFCM1(-) CO(2)+OH(13)=CO2(3)+H(11) 5.017000e+12 -0.664 0.332 DUPLICATE
34. CO(2) + HO2(18) ⇔ CO2(3) + OH(13) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+1.8+3.5+4.4
Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17944,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -61.74
S298 (cal/mol*K) = -6.98
G298 (kcal/mol) = -59.66
! Library reaction: FFCM1(-) ! Flux pairs: CO(2), CO2(3); HO2(18), OH(13); CO(2)+HO2(18)=CO2(3)+OH(13) 1.570000e+05 2.180 17.944
32. CO(2) + O2(9) ⇔ CO2(3) + O(12) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-4.2-0.8+1.0
Arrhenius(A=(1.533e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.08
S298 (cal/mol*K) = -6.67
G298 (kcal/mol) = -6.09
! Library reaction: FFCM1(-) ! Flux pairs: CO(2), CO2(3); O2(9), O(12); CO(2)+O2(9)=CO2(3)+O(12) 1.533000e+12 0.000 47.700
286. C7H10(1) ⇔ C7H10(60) Intra_2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+5.5+7.6+8.7
Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH(C)_2] Euclidian distance = 1.41421356237 family: Intra_2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 18.07
S298 (cal/mol*K) = 16.28
G298 (kcal/mol) = 13.21
! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: C7H10(1), C7H10(60); ! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH(C)_2] ! Euclidian distance = 1.41421356237 ! family: Intra_2+2_cycloaddition_Cd C7H10(1)=C7H10(60) 4.999980e+11 0.056 29.257
283. C7H10(57) ⇔ C7H10(1) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+10.6+10.7+10.8
Arrhenius(A=(7.38971e+10,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R7;C_rad_out_2H;Cpri_rad_out_2H] Euclidian distance = 1.0 family: Birad_recombination""")
H298 (kcal/mol) = -59.58
S298 (cal/mol*K) = -42.66
G298 (kcal/mol) = -46.87
! Template reaction: Birad_recombination ! Flux pairs: C7H10(57), C7H10(1); ! Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R7;C_rad_out_2H;Cpri_rad_out_2H] ! Euclidian distance = 1.0 ! family: Birad_recombination C7H10(57)=C7H10(1) 7.389708e+10 0.048 1.933
268. H(11) + C7H9(44) ⇔ C7H10(1) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.8+7.9+7.9
Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad Exact match found for rate rule [C_rad/H/CdCs;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -77.96
S298 (cal/mol*K) = -43.20
G298 (kcal/mol) = -65.08
! Template reaction: R_Recombination ! Flux pairs: C7H9(44), C7H10(1); H(11), C7H10(1); ! From training reaction 36 used for C_rad/H/CdCs;H_rad ! Exact match found for rate rule [C_rad/H/CdCs;H_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(11)+C7H9(44)=C7H10(1) 5.429276e+13 0.108 1.378
298. C7H9(44) + C7H11(70) ⇔ C7H10(1) + C7H10(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.8
Arrhenius(A=(6.104e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -34.73
S298 (cal/mol*K) = -33.68
G298 (kcal/mol) = -24.70
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H9(44)+C7H11(70)=C7H10(1)+C7H10(1) 6.104000e+12 0.000 -0.550
307. C7H9(44) + HO2(18) ⇔ C7H10(1) + O2(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+0.8+3.1+4.4
Arrhenius(A=(1.13791e-07,'m^3/(mol*s)'), n=4.12615, Ea=(88.7725,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -28.86
S298 (cal/mol*K) = -21.56
G298 (kcal/mol) = -22.43
! Template reaction: H_Abstraction ! Flux pairs: HO2(18), O2(9); C7H9(44), C7H10(1); ! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H9(44)+HO2(18)=C7H10(1)+O2(9) 1.137908e-01 4.126 21.217
416. C7H10(1) + H(11) ⇔ C7H11(70) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.3+7.6+7.8
Arrhenius(A=(2.7e+08,'cm^3/(mol*s)'), n=1.64, Ea=(1.58992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2557 used for Cds-CsH_Cds-CdH;HJ Exact match found for rate rule [Cds-CsH_Cds-CdH;HJ] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -43.22
S298 (cal/mol*K) = -9.52
G298 (kcal/mol) = -40.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C7H10(1), C7H11(70); H(11), C7H11(70); ! From training reaction 2557 used for Cds-CsH_Cds-CdH;HJ ! Exact match found for rate rule [Cds-CsH_Cds-CdH;HJ] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C7H10(1)+H(11)=C7H11(70) 2.700000e+08 1.640 0.380
504. O2(9) + C7H11(70) ⇔ C7H10(1) + HO2(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.3+5.4+5.9
Arrhenius(A=(3.666e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(900,'K'), comment="""Estimated using template [O2b;C/H2/Nd_Csrad] for rate rule [O2b;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -5.88
S298 (cal/mol*K) = -12.12
G298 (kcal/mol) = -2.27
! Template reaction: Disproportionation ! Flux pairs: C7H11(70), C7H10(1); O2(9), HO2(18); ! Estimated using template [O2b;C/H2/Nd_Csrad] for rate rule [O2b;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation O2(9)+C7H11(70)=C7H10(1)+HO2(18) 3.666000e+13 0.000 14.850
383. C7H10(57) ⇔ C7H10(128) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+11.9+12.0+12.1
Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(550,'K'), Tmax=(650,'K'), comment="""Estimated using template [Rn;C_rad_out_H/OneDe;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_H/OneDe;Cpri_rad_out_2H] Euclidian distance = 2.0 family: Birad_recombination""")
H298 (kcal/mol) = -37.87
S298 (cal/mol*K) = -11.50
G298 (kcal/mol) = -34.45
! Template reaction: Birad_recombination ! Flux pairs: C7H10(57), C7H10(128); ! Estimated using template [Rn;C_rad_out_H/OneDe;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_H/OneDe;Cpri_rad_out_2H] ! Euclidian distance = 2.0 ! family: Birad_recombination C7H10(57)=C7H10(128) 2.000000e+12 0.000 1.800
714. OH(13) + C7H11(70) ⇔ C7H10(1) + H2O(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Csrad] for rate rule [O_pri_rad;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -75.58
S298 (cal/mol*K) = -16.67
G298 (kcal/mol) = -70.61
! Template reaction: Disproportionation ! Flux pairs: OH(13), H2O(15); C7H11(70), C7H10(1); ! Estimated using template [O_pri_rad;C/H2/Nd_Csrad] for rate rule [O_pri_rad;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation OH(13)+C7H11(70)=C7H10(1)+H2O(15) 9.640000e+13 0.000 0.000
722. C7H10(1) + OH(13) ⇔ H2O(15) + C7H9(44) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.6+7.9
Arrhenius(A=(134,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -40.84
S298 (cal/mol*K) = 17.01
G298 (kcal/mol) = -45.91
! Template reaction: H_Abstraction ! Flux pairs: C7H10(1), C7H9(44); OH(13), H2O(15); ! Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+OH(13)=H2O(15)+C7H9(44) 1.340000e+02 3.475 -2.800
738. C7H10(1) + HO2(18) ⇔ C7H9(44) + H2O2(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.4+4.8+5.6
Arrhenius(A=(5.48764e-09,'m^3/(mol*s)'), n=4.4515, Ea=(31.7482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = 16.71
G298 (kcal/mol) = -14.65
! Template reaction: H_Abstraction ! Flux pairs: HO2(18), H2O2(19); C7H10(1), C7H9(44); ! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+HO2(18)=C7H9(44)+H2O2(19) 5.487644e-03 4.451 7.588
755. C7H11(70) + HO2(18) ⇔ C7H10(1) + H2O2(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -44.41
S298 (cal/mol*K) = -16.97
G298 (kcal/mol) = -39.35
! Template reaction: Disproportionation ! Flux pairs: C7H11(70), C7H10(1); HO2(18), H2O2(19); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+HO2(18)=C7H10(1)+H2O2(19) 9.640000e+13 0.000 0.000
371. C7H10(57) ⇔ C7H10(121) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+7.8+8.6+9.0
Arrhenius(A=(8.96625e+08,'s^-1'), n=0.311, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radExo;Y_rad_De;XH_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -43.50
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -42.05
! Template reaction: Intra_Disproportionation ! Flux pairs: C7H10(57), C7H10(121); ! Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radExo;Y_rad_De;XH_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C7H10(57)=C7H10(121) 8.966248e+08 0.311 9.375 DUPLICATE
381. C7H10(57) ⇔ C7H10(121) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+11.9+12.3+12.6
Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad_De;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -43.50
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -42.05
! Template reaction: Intra_Disproportionation ! Flux pairs: C7H10(57), C7H10(121); ! Estimated using an average for rate rule [R2radExo;Y_rad_De;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C7H10(57)=C7H10(121) 3.898000e+11 0.486 5.464 DUPLICATE
1015. C7H10(57) ⇔ C7H10(121) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+11.9+12.3+12.6
Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad_De;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -43.50
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -42.05
! Template reaction: Intra_Disproportionation ! Flux pairs: C7H10(57), C7H10(121); ! Estimated using an average for rate rule [R2radExo;Y_rad_De;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C7H10(57)=C7H10(121) 3.898000e+11 0.486 5.464 DUPLICATE
1027. C7H10(57) ⇔ C7H10(121) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+7.8+8.6+9.0
Arrhenius(A=(8.96625e+08,'s^-1'), n=0.311, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radExo;Y_rad_De;XH_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -43.50
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -42.05
! Template reaction: Intra_Disproportionation ! Flux pairs: C7H10(57), C7H10(121); ! Estimated using template [R4;Y_rad_De;XH_Rrad] for rate rule [R4radExo;Y_rad_De;XH_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C7H10(57)=C7H10(121) 8.966248e+08 0.311 9.375 DUPLICATE
509. O2(9) + C7H11(70) ⇔ S(158) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+8.1+8.2+8.2
Arrhenius(A=(1.08586e+08,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: R_Recombination""")
H298 (kcal/mol) = -20.34
S298 (cal/mol*K) = -28.12
G298 (kcal/mol) = -11.96
! Template reaction: R_Recombination ! Flux pairs: C7H11(70), S(158); O2(9), S(158); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Recombination O2(9)+C7H11(70)=S(158) 1.085855e+14 0.108 1.378
742. S(158) ⇔ C7H10(1) + HO2(18) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+6.1+8.4+9.5
Arrhenius(A=(8.00406e+10,'s^-1'), n=0.563333, Ea=(124.683,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO_HNd] for rate rule [R2OO_HNd_HDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 14.46
S298 (cal/mol*K) = 16.00
G298 (kcal/mol) = 9.69
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(158), HO2(18); S(158), C7H10(1); ! Estimated using template [R2OO_HNd] for rate rule [R2OO_HNd_HDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: HO2_Elimination_from_PeroxyRadical S(158)=C7H10(1)+HO2(18) 8.004056e+10 0.563 29.800
515. O2(9) + C7H9(44) ⇔ S(160) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+8.1+8.2+8.2
Arrhenius(A=(1.08586e+08,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: R_Recombination""")
H298 (kcal/mol) = -12.70
S298 (cal/mol*K) = -47.74
G298 (kcal/mol) = 1.53
! Template reaction: R_Recombination ! Flux pairs: C7H9(44), S(160); O2(9), S(160); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Recombination O2(9)+C7H9(44)=S(160) 1.085855e+14 0.108 1.378
284. C7H10(58) ⇔ C7H10(1) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+12.2+12.5+12.8
Arrhenius(A=(6.84965e+11,'s^-1'), n=0.4135, Ea=(17.2276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;CsJ2C;CH2(C=C)] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C=C)] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 2.0 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -78.81
S298 (cal/mol*K) = -43.24
G298 (kcal/mol) = -65.92
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C7H10(58), C7H10(1); ! Estimated using template [singletcarbene_CH;CsJ2C;CH2(C=C)] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C=C)] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 2.0 ! family: Singlet_Carbene_Intra_Disproportionation C7H10(58)=C7H10(1) 6.849648e+11 0.413 4.117
1477. C7H10(1) + O(12) ⇔ OH(13) + C7H9(44) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.1+6.0+6.6
Arrhenius(A=(5.5448e-06,'m^3/(mol*s)'), n=3.69217, Ea=(14.3081,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -24.80
S298 (cal/mol*K) = 21.25
G298 (kcal/mol) = -31.14
! Template reaction: H_Abstraction ! Flux pairs: C7H10(1), C7H9(44); O(12), OH(13); ! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+O(12)=OH(13)+C7H9(44) 5.544804e+00 3.692 3.420
513. O2(9) + C7H9(44) ⇔ S(159) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.8+7.8
Arrhenius(A=(5.9277e+07,'m^3/(mol*s)'), n=-0.00388889, Ea=(-0.926059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -11.88
S298 (cal/mol*K) = -27.60
G298 (kcal/mol) = -3.65
! Template reaction: R_Recombination ! Flux pairs: C7H9(44), S(159); O2(9), S(159); ! Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+C7H9(44)=S(159) 5.927696e+13 -0.004 -0.221
1438. S(158) ⇔ S(309) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+8.8+9.8+10.2
Arrhenius(A=(1.99832e+10,'s^-1'), n=0.37247, Ea=(49.4918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O] Euclidian distance = 3.16227766017 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -11.00
S298 (cal/mol*K) = -51.00
G298 (kcal/mol) = 4.20
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(158), S(309); ! Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O] ! Euclidian distance = 3.16227766017 ! family: Intra_R_Add_Endocyclic S(158)=S(309) 1.998324e+10 0.372 11.829
494. C7H10(157) + C7H9(44) ⇔ C7H10(1) + C7H9(44) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.2+4.5+5.2
Arrhenius(A=(0.003924,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1132 used for C/H2/CdCd;C_rad/H/CdCs Exact match found for rate rule [C/H2/CdCd;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.96
S298 (cal/mol*K) = -19.86
G298 (kcal/mol) = 3.96
! Template reaction: H_Abstraction ! Flux pairs: C7H10(157), C7H9(44); C7H9(44), C7H10(1); ! From training reaction 1132 used for C/H2/CdCd;C_rad/H/CdCs ! Exact match found for rate rule [C/H2/CdCd;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+C7H9(44)=C7H10(1)+C7H9(44) 3.924000e-03 4.340 6.300
608. C7H9(44) + C7H11(70) ⇔ C7H10(1) + C7H10(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.6+5.0+5.3
Arrhenius(A=(0.0525937,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -32.77
S298 (cal/mol*K) = -13.82
G298 (kcal/mol) = -28.66
! Template reaction: Disproportionation ! Flux pairs: C7H11(70), C7H10(1); C7H9(44), C7H10(157); ! Estimated using template [C_sec_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+C7H11(70)=C7H10(1)+C7H10(157) 5.259369e+04 2.000 0.570
720. C7H10(157) + OH(13) ⇔ H2O(15) + C7H9(44) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.0+6.6+7.0
Arrhenius(A=(9.16971e-06,'m^3/(mol*s)'), n=3.61325, Ea=(-3.94634,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;O_pri_rad] + [C/H2/CdCd;Y_rad] for rate rule [C/H2/CdCd;O_pri_rad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -42.80
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -41.95
! Template reaction: H_Abstraction ! Flux pairs: C7H10(157), C7H9(44); OH(13), H2O(15); ! Estimated using average of templates [C_sec;O_pri_rad] + [C/H2/CdCd;Y_rad] for rate rule [C/H2/CdCd;O_pri_rad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+OH(13)=H2O(15)+C7H9(44) 9.169709e+00 3.613 -0.943
773. C7H9(44) + HO2(18) ⇔ O2(9) + C7H10(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5-0.8+2.0+3.6
Arrhenius(A=(1.50804e-07,'m^3/(mol*s)'), n=4.12615, Ea=(122.567,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/CdCd] for rate rule [Orad_O_H;C_rad/H/CdCd] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -26.90
S298 (cal/mol*K) = -1.70
G298 (kcal/mol) = -26.39
! Template reaction: H_Abstraction ! Flux pairs: C7H9(44), C7H10(157); HO2(18), O2(9); ! Estimated using template [X_H;C_rad/H/CdCd] for rate rule [Orad_O_H;C_rad/H/CdCd] ! Euclidian distance = 2.0 ! family: H_Abstraction C7H9(44)+HO2(18)=O2(9)+C7H10(157) 1.508040e-01 4.126 29.294
810. C7H10(157) + HO2(18) ⇔ C7H9(44) + H2O2(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.2+4.5+5.2
Arrhenius(A=(0.00592455,'m^3/(mol*s)'), n=2.62006, Ea=(47.0114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec;O_rad/NonDeO] for rate rule [C/H2/CdCd;O_rad/NonDeO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.63
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = -10.69
! Template reaction: H_Abstraction ! Flux pairs: C7H10(157), C7H9(44); HO2(18), H2O2(19); ! Estimated using template [C_sec;O_rad/NonDeO] for rate rule [C/H2/CdCd;O_rad/NonDeO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+HO2(18)=C7H9(44)+H2O2(19) 5.924551e+03 2.620 11.236
1470. C7H10(157) + O(12) ⇔ OH(13) + C7H9(44) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.1+6.7
Arrhenius(A=(2.02402e-05,'m^3/(mol*s)'), n=3.5845, Ea=(17.7545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;O_atom_triplet] + [C/H2/CdCd;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCd;O_atom_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -26.76
S298 (cal/mol*K) = 1.39
G298 (kcal/mol) = -27.18
! Template reaction: H_Abstraction ! Flux pairs: C7H10(157), C7H9(44); O(12), OH(13); ! Estimated using average of templates [C_sec;O_atom_triplet] + [C/H2/CdCd;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCd;O_atom_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+O(12)=OH(13)+C7H9(44) 2.024022e+01 3.585 4.243
1969. H(11) + C7H9(44) ⇔ C7H10(157) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.3+7.4+7.5
Arrhenius(A=(4.14e-13,'cm^3/(molecule*s)'), n=0.611, Ea=(-1.82422,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 53 used for C_rad/H/CdCd;H_rad Exact match found for rate rule [C_rad/H/CdCd;H_rad] Euclidian distance = 0 family: R_Recombination Ea raised from -1.8 to -1.8 kJ/mol.""")
H298 (kcal/mol) = -76.00
S298 (cal/mol*K) = -23.34
G298 (kcal/mol) = -69.04
! Template reaction: R_Recombination ! Flux pairs: C7H9(44), C7H10(157); H(11), C7H10(157); ! From training reaction 53 used for C_rad/H/CdCd;H_rad ! Exact match found for rate rule [C_rad/H/CdCd;H_rad] ! Euclidian distance = 0 ! family: R_Recombination ! Ea raised from -1.8 to -1.8 kJ/mol. H(11)+C7H9(44)=C7H10(157) 2.493167e+11 0.611 -0.436
1986. C7H10(58) ⇔ C7H10(157) Singlet_Carbene_Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+9.3+10.7+11.3
Arrhenius(A=(3.23663e+16,'s^-1'), n=-0.885455, Ea=(87.4392,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Singlet_Carbene_Intra_Disproportionation""")
H298 (kcal/mol) = -76.85
S298 (cal/mol*K) = -23.38
G298 (kcal/mol) = -69.88
! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C7H10(58), C7H10(157); ! Estimated using template [CsJ2-C;CsJ2(CsC);CH] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C)] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Singlet_Carbene_Intra_Disproportionation C7H10(58)=C7H10(157) 3.236630e+16 -0.885 20.898
1790. S(159) ⇔ S(353) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+9.1+10.1+10.5
Arrhenius(A=(3.99665e+10,'s^-1'), n=0.37247, Ea=(49.4918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O] Euclidian distance = 3.16227766017 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -10.23
S298 (cal/mol*K) = -50.94
G298 (kcal/mol) = 4.95
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(159), S(353); ! Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O] ! Euclidian distance = 3.16227766017 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic S(159)=S(353) 3.996647e+10 0.372 11.829
442. C7H9(44) ⇔ H(11) + C7H8(151) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.9+4.1+7.9+9.8
Arrhenius(A=(3.58e+10,'s^-1'), n=1.38, Ea=(48.4,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 20 C7H9-12 <=> C7H8-8 + H in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-CsH_Cds-(Cd-Cd-Cd)H;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 48.06
S298 (cal/mol*K) = 29.22
G298 (kcal/mol) = 39.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C7H9(44), C7H8(151); C7H9(44), H(11); ! Matched reaction 20 C7H9-12 <=> C7H8-8 + H in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-CsH_Cds-(Cd-Cd-Cd)H;HJ] ! family: R_Addition_MultipleBond C7H9(44)=H(11)+C7H8(151) 3.580000e+10 1.380 48.400
514. O2(9) + C7H9(44) ⇔ C7H8(151) + HO2(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.3+5.4+5.9
Arrhenius(A=(3.666e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(900,'K'), comment="""Estimated using template [O2b;C/H2/Nd_Csrad] for rate rule [O2b;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -1.04
S298 (cal/mol*K) = 7.58
G298 (kcal/mol) = -3.30
! Template reaction: Disproportionation ! Flux pairs: C7H9(44), C7H8(151); O2(9), HO2(18); ! Estimated using template [O2b;C/H2/Nd_Csrad] for rate rule [O2b;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation O2(9)+C7H9(44)=C7H8(151)+HO2(18) 3.666000e+13 0.000 14.850
657. C7H9(44) + C7H9(44) ⇔ C7H10(157) + C7H8(151) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.6+5.0+5.3
Arrhenius(A=(0.0525937,'m^3/(mol*s)'), n=2, Ea=(2.38488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -27.93
S298 (cal/mol*K) = 5.88
G298 (kcal/mol) = -29.69
! Template reaction: Disproportionation ! Flux pairs: C7H9(44), C7H8(151); C7H9(44), C7H10(157); ! Estimated using template [C_sec_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+C7H9(44)=C7H10(157)+C7H8(151) 5.259369e+04 2.000 0.570
665. C7H9(44) + C7H9(44) ⇔ C7H10(1) + C7H8(151) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.8
Arrhenius(A=(6.104e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -29.89
S298 (cal/mol*K) = -13.98
G298 (kcal/mol) = -25.73
! Template reaction: Disproportionation ! Flux pairs: C7H9(44), C7H8(151); C7H9(44), C7H10(1); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H9(44)+C7H9(44)=C7H10(1)+C7H8(151) 6.104000e+12 0.000 -0.550
779. C7H9(44) + HO2(18) ⇔ C7H8(151) + H2O2(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -39.57
S298 (cal/mol*K) = 2.73
G298 (kcal/mol) = -40.38
! Template reaction: Disproportionation ! Flux pairs: C7H9(44), C7H8(151); HO2(18), H2O2(19); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+HO2(18)=C7H8(151)+H2O2(19) 9.640000e+13 0.000 0.000
1461. S(160) ⇔ C7H8(151) + HO2(18) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+6.1+8.4+9.5
Arrhenius(A=(8.00406e+10,'s^-1'), n=0.563333, Ea=(124.683,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO_HNd] for rate rule [R2OO_HNd_HDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 11.66
S298 (cal/mol*K) = 55.32
G298 (kcal/mol) = -4.82
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(160), C7H8(151); S(160), HO2(18); ! Estimated using template [R2OO_HNd] for rate rule [R2OO_HNd_HDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: HO2_Elimination_from_PeroxyRadical S(160)=C7H8(151)+HO2(18) 8.004056e+10 0.563 29.800
1474. OH(13) + C7H9(44) ⇔ C7H8(151) + H2O(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Csrad] for rate rule [O_pri_rad;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -70.74
S298 (cal/mol*K) = 3.03
G298 (kcal/mol) = -71.64
! Template reaction: Disproportionation ! Flux pairs: C7H9(44), C7H8(151); OH(13), H2O(15); ! Estimated using template [O_pri_rad;C/H2/Nd_Csrad] for rate rule [O_pri_rad;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation OH(13)+C7H9(44)=C7H8(151)+H2O(15) 9.640000e+13 0.000 0.000
429. C7H11(139) ⇔ C7H11(70) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+7.2+7.9+8.3
Arrhenius(A=(114000,'s^-1'), n=1.2, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 46 used for R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H Exact match found for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H] Euclidian distance = 0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -25.75
S298 (cal/mol*K) = -24.99
G298 (kcal/mol) = -18.30
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C7H11(139), C7H11(70); ! From training reaction 46 used for R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H ! Exact match found for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H] ! Euclidian distance = 0 ! family: Intra_R_Add_Endocyclic C7H11(139)=C7H11(70) 1.140000e+05 1.200 6.500
1053. OH(13) + C7H11(139) ⇔ C7H10(121) + H2O(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 33 used for O_pri_rad;C/H2/Nd_Csrad Exact match found for rate rule [O_pri_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -85.25
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -84.09
! Template reaction: Disproportionation ! From training reaction 33 used for O_pri_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [O_pri_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(13)+C7H11(139)=C7H10(121)+H2O(15) 4.820000e+13 0.000 0.000
1065. O2(9) + C7H11(139) ⇔ C7H10(121) + HO2(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.0+5.1+5.6
Arrhenius(A=(1.833e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(900,'K'), comment="""From training reaction 15 used for O2b;C/H2/Nd_Csrad Exact match found for rate rule [O2b;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -15.55
S298 (cal/mol*K) = 0.67
G298 (kcal/mol) = -15.75
! Template reaction: Disproportionation ! From training reaction 15 used for O2b;C/H2/Nd_Csrad ! Exact match found for rate rule [O2b;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O2(9)+C7H11(139)=C7H10(121)+HO2(18) 1.833000e+13 0.000 14.850
1090. HO2(18) + C7H11(139) ⇔ C7H10(121) + H2O2(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.08
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -52.83
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HO2(18)+C7H11(139)=C7H10(121)+H2O2(19) 4.820000e+13 0.000 0.000
1102. C7H9(44) + C7H11(139) ⇔ C7H10(1) + C7H10(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -44.40
S298 (cal/mol*K) = -20.89
G298 (kcal/mol) = -38.18
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+C7H11(139)=C7H10(1)+C7H10(121) 3.052000e+12 0.000 -0.550
1480. O(12) + C7H11(139) ⇔ C7H10(121) + OH(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [O_atom_triplet;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.21
S298 (cal/mol*K) = 0.36
G298 (kcal/mol) = -69.31
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [O_atom_triplet;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O(12)+C7H11(139)=C7H10(121)+OH(13) 3.620000e+12 0.000 0.000
2149. C7H9(44) + C7H11(139) ⇔ C7H10(157) + C7H10(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.4+5.6+5.8
Arrhenius(A=(319.424,'m^3/(mol*s)'), n=1, Ea=(1.94556,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -42.44
S298 (cal/mol*K) = -1.03
G298 (kcal/mol) = -42.14
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(44)+C7H11(139)=C7H10(157)+C7H10(121) 3.194241e+08 1.000 0.465
2316. H(11) + C7H10(121) ⇔ C7H11(139) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.8+7.2+7.5
Arrhenius(A=(3.01e+08,'cm^3/(mol*s)'), n=1.6, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 10 used for Cds-CsH_Cds-HH;HJ Exact match found for rate rule [Cds-CsH_Cds-HH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -33.55
S298 (cal/mol*K) = -22.31
G298 (kcal/mol) = -26.91
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C7H10(121), C7H11(139); H(11), C7H11(139); ! From training reaction 10 used for Cds-CsH_Cds-HH;HJ ! Exact match found for rate rule [Cds-CsH_Cds-HH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(11)+C7H10(121)=C7H11(139) 3.010000e+08 1.600 2.400
2326. H(11) + C7H10(57) ⇔ C7H11(139) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.5+7.6+7.6
Arrhenius(A=(2.71464e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad Exact match found for rate rule [C_rad/H/CdCs;H_rad] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -77.06
S298 (cal/mol*K) = -27.19
G298 (kcal/mol) = -68.95
! Template reaction: R_Recombination ! Flux pairs: C7H10(57), C7H11(139); H(11), C7H11(139); ! From training reaction 36 used for C_rad/H/CdCs;H_rad ! Exact match found for rate rule [C_rad/H/CdCs;H_rad] ! Euclidian distance = 0 ! family: R_Recombination H(11)+C7H10(57)=C7H11(139) 2.714638e+13 0.108 1.378
2398. C7H11(70) + C7H10(57) ⇔ C7H10(1) + C7H11(139) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -33.83
S298 (cal/mol*K) = -17.67
G298 (kcal/mol) = -28.57
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+C7H10(57)=C7H10(1)+C7H11(139) 3.052000e+12 0.000 -0.550
2415. C7H10(57) + HO2(18) ⇔ O2(9) + C7H11(139) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+0.5+2.8+4.1
Arrhenius(A=(5.68954e-08,'m^3/(mol*s)'), n=4.12615, Ea=(88.7725,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -27.96
S298 (cal/mol*K) = -5.55
G298 (kcal/mol) = -26.30
! Template reaction: H_Abstraction ! Flux pairs: HO2(18), O2(9); C7H10(57), C7H11(139); ! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] ! Euclidian distance = 2.0 ! family: H_Abstraction C7H10(57)+HO2(18)=O2(9)+C7H11(139) 5.689542e-02 4.126 21.217
2630. C7H10(157) + C7H10(57) ⇔ C7H9(44) + C7H11(139) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+2.9+4.2+4.9
Arrhenius(A=(0.001962,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1132 used for C/H2/CdCd;C_rad/H/CdCs Exact match found for rate rule [C/H2/CdCd;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.06
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = 0.09
! Template reaction: H_Abstraction ! Flux pairs: C7H10(157), C7H9(44); C7H10(57), C7H11(139); ! From training reaction 1132 used for C/H2/CdCd;C_rad/H/CdCs ! Exact match found for rate rule [C/H2/CdCd;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+C7H10(57)=C7H9(44)+C7H11(139) 1.962000e-03 4.340 6.300
2644. C7H10(1) + C7H10(57) ⇔ C7H9(44) + C7H11(139) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.4+4.0+5.0
Arrhenius(A=(0.00916,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.90
S298 (cal/mol*K) = 16.01
G298 (kcal/mol) = -3.87
! Template reaction: H_Abstraction ! Flux pairs: C7H10(1), C7H9(44); C7H10(57), C7H11(139); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+C7H10(57)=C7H9(44)+C7H11(139) 9.160000e-03 4.340 11.700
2778. C7H10(57) + C7H11(139) ⇔ C7H10(121) + C7H11(139) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -43.50
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -42.05
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H10(57)+C7H11(139)=C7H10(121)+C7H11(139) 1.526000e+12 0.000 -0.550
2934. C7H9(44) + C7H10(57) ⇔ C7H8(151) + C7H11(139) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -28.99
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -29.60
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+C7H10(57)=C7H8(151)+C7H11(139) 3.052000e+12 0.000 -0.550
2317. C2H4(34) + C5H7(239) ⇔ C7H11(139) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.1+4.4+5.1
Arrhenius(A=(2700,'cm^3/(mol*s)','*|/',2), n=2.7, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 3 used for Cds-HH_Cds-HH;CsJ-CdHH Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdHH] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.14
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = 7.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(34), C7H11(139); C5H7(239), C7H11(139); ! From training reaction 3 used for Cds-HH_Cds-HH;CsJ-CdHH ! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdHH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Addition_MultipleBond C2H4(34)+C5H7(239)=C7H11(139) 2.700000e+03 2.700 11.300
3030. O2(9) + C5H7(239) ⇔ S(437) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.8+7.8
Arrhenius(A=(5.9277e+07,'m^3/(mol*s)'), n=-0.00388889, Ea=(-0.926059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -8.68
S298 (cal/mol*K) = -27.49
G298 (kcal/mol) = -0.49
! Template reaction: R_Recombination ! Flux pairs: C5H7(239), S(437); O2(9), S(437); ! Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+C5H7(239)=S(437) 5.927696e+13 -0.004 -0.221
3029. O2(9) + C5H7(239) ⇔ S(436) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.1+7.2
Arrhenius(A=(365930,'m^3/(mol*s)'), n=0.489115, Ea=(-0.453403,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri_rad;O2_birad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: R_Recombination""")
H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -30.09
G298 (kcal/mol) = -1.09
! Template reaction: R_Recombination ! Flux pairs: C5H7(239), S(436); O2(9), S(436); ! Estimated using average of templates [C_pri_rad;O2_birad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Recombination O2(9)+C5H7(239)=S(436) 3.659304e+11 0.489 -0.108
3442. C5H7(239) + C5H7(239) ⇔ S(485) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.5e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/CdCd;C_rad/H/CdCd] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -35.01
S298 (cal/mol*K) = -36.76
G298 (kcal/mol) = -24.06
! Template reaction: R_Recombination ! Flux pairs: C5H7(239), S(485); C5H7(239), S(485); ! Estimated using an average for rate rule [C_rad/H/CdCd;C_rad/H/CdCd] ! Euclidian distance = 0 ! family: R_Recombination C5H7(239)+C5H7(239)=S(485) 2.500000e+13 0.000 0.000
1048. C7H10(121) ⇔ C7H10(267) Intra_2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+5.5+7.6+8.7
Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] Euclidian distance = 1.41421356237 family: Intra_2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 11.90
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = 13.34
! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: C7H10(121), C7H10(267); ! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] ! Euclidian distance = 1.41421356237 ! family: Intra_2+2_cycloaddition_Cd C7H10(121)=C7H10(267) 4.999980e+11 0.056 29.257
3409. C5H7(239) + C5H7(239) ⇔ S(473) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.3+7.3
Arrhenius(A=(2.04e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.08784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 125 used for C_rad/H2/Cd;C_rad/H2/Cd Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -44.91
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -33.96
! Template reaction: R_Recombination ! Flux pairs: C5H7(239), S(473); C5H7(239), S(473); ! From training reaction 125 used for C_rad/H2/Cd;C_rad/H2/Cd ! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cd] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination C5H7(239)+C5H7(239)=S(473) 2.040000e+13 0.000 -0.260
4042. S(485) ⇔ S(473) 6_membered_central_C-C_shift
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+4.6+7.2+8.5
Arrhenius(A=(2.48474e+11,'s^-1'), n=0.288169, Ea=(147.049,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_5_unsaturated_hexane] for rate rule [1_5_hexadiene] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: 6_membered_central_C-C_shift""")
H298 (kcal/mol) = -9.90
S298 (cal/mol*K) = 0.02
G298 (kcal/mol) = -9.91
! Template reaction: 6_membered_central_C-C_shift ! Flux pairs: S(485), S(473); ! Estimated using template [1_5_unsaturated_hexane] for rate rule [1_5_hexadiene] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 6_membered_central_C-C_shift S(485)=S(473) 2.484736e+11 0.288 35.146
3433. C5H7(239) + C5H7(239) ⇔ S(484) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.3+7.3
Arrhenius(A=(2.04e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.08784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 130 used for C_rad/H2/Cd;C_rad/H/CdCd Exact match found for rate rule [C_rad/H/CdCd;C_rad/H2/Cd] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -39.96
S298 (cal/mol*K) = -35.38
G298 (kcal/mol) = -29.42
! Template reaction: R_Recombination ! Flux pairs: C5H7(239), S(484); C5H7(239), S(484); ! From training reaction 130 used for C_rad/H2/Cd;C_rad/H/CdCd ! Exact match found for rate rule [C_rad/H/CdCd;C_rad/H2/Cd] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination C5H7(239)+C5H7(239)=S(484) 2.040000e+13 0.000 -0.260
765. C7H11(70) + HO2(18) ⇔ S(215) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(2.55885e+07,'m^3/(mol*s)'), n=0.0538607, Ea=(2.88191,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_rad/NonDe] + [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O_rad/NonDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -59.44
S298 (cal/mol*K) = -34.09
G298 (kcal/mol) = -49.28
! Template reaction: R_Recombination ! Flux pairs: C7H11(70), S(215); HO2(18), S(215); ! Estimated using average of templates [C_sec_rad;O_rad/NonDe] + [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O_rad/NonDe] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination C7H11(70)+HO2(18)=S(215) 2.558849e+13 0.054 0.689
1500. HO2(18) + S(215) ⇔ S(158) + H2O2(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 0.57
S298 (cal/mol*K) = 1.12
G298 (kcal/mol) = 0.23
! Template reaction: H_Abstraction ! Flux pairs: S(215), S(158); HO2(18), H2O2(19); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction HO2(18)+S(215)=S(158)+H2O2(19) 4.100000e+04 2.500 10.206
1524. C7H10(1) + S(158) ⇔ C7H9(44) + S(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.24
S298 (cal/mol*K) = 15.59
G298 (kcal/mol) = -14.89
! Template reaction: H_Abstraction ! Flux pairs: S(158), S(215); C7H10(1), C7H9(44); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(158)=C7H9(44)+S(215) 2.964000e-02 4.313 8.016
1566. S(158) + C7H11(70) ⇔ C7H10(1) + S(215) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -44.97
S298 (cal/mol*K) = -18.09
G298 (kcal/mol) = -39.58
! Template reaction: Disproportionation ! Flux pairs: C7H11(70), C7H10(1); S(158), S(215); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation S(158)+C7H11(70)=C7H10(1)+S(215) 9.640000e+13 0.000 0.000
1636. S(158) + C7H9(44) ⇔ C7H8(151) + S(215) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -40.13
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -40.61
! Template reaction: Disproportionation ! Flux pairs: C7H9(44), C7H8(151); S(158), S(215); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation S(158)+C7H9(44)=C7H8(151)+S(215) 9.640000e+13 0.000 0.000
1798. S(158) + HO2(18) ⇔ O2(9) + S(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.5+5.4+5.3
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-8.1588,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 244 used for Orad_O_H;OOC Exact match found for rate rule [Orad_O_H;OOC] Euclidian distance = 0 family: H_Abstraction Ea raised from -8.2 to -8.2 kJ/mol.""")
H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = -5.97
G298 (kcal/mol) = -37.32
! Template reaction: H_Abstraction ! Flux pairs: S(158), S(215); HO2(18), O2(9); ! From training reaction 244 used for Orad_O_H;OOC ! Exact match found for rate rule [Orad_O_H;OOC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -8.2 to -8.2 kJ/mol. S(158)+HO2(18)=O2(9)+S(215) 1.200000e+11 0.000 -1.950
2191. S(158) + C7H10(157) ⇔ C7H9(44) + S(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.20
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -10.93
! Template reaction: H_Abstraction ! Flux pairs: S(158), S(215); C7H10(157), C7H9(44); ! Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(158)+C7H10(157)=C7H9(44)+S(215) 1.482000e-02 4.313 8.016
5609. H(11) + S(158) ⇔ S(215) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.4+7.5
Arrhenius(A=(8.85448e+06,'m^3/(mol*s)'), n=0.215594, Ea=(6.38946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] Euclidian distance = 1.0 family: R_Recombination""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.61
G298 (kcal/mol) = -79.97
! Template reaction: R_Recombination ! Flux pairs: H(11), S(215); S(158), S(215); ! Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] ! Euclidian distance = 1.0 ! family: R_Recombination H(11)+S(158)=S(215) 8.854475e+12 0.216 1.527
5867. S(158) + C7H11(139) ⇔ C7H10(121) + S(215) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.64
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -53.06
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(158)+C7H11(139)=C7H10(121)+S(215) 4.820000e+13 0.000 0.000
1785. H(11) + S(349) ⇔ S(159) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.5+7.6+7.6
Arrhenius(A=(2.71464e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad Exact match found for rate rule [C_rad/H/CdCs;H_rad] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -69.56
S298 (cal/mol*K) = -24.82
G298 (kcal/mol) = -62.17
! Template reaction: R_Recombination ! Flux pairs: S(349), S(159); H(11), S(159); ! From training reaction 36 used for C_rad/H/CdCs;H_rad ! Exact match found for rate rule [C_rad/H/CdCs;H_rad] ! Euclidian distance = 0 ! family: R_Recombination H(11)+S(349)=S(159) 2.714638e+13 0.108 1.378
1820. C7H11(70) + S(349) ⇔ C7H10(1) + S(159) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -26.34
S298 (cal/mol*K) = -15.30
G298 (kcal/mol) = -21.78
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+S(349)=C7H10(1)+S(159) 3.052000e+12 0.000 -0.550
1840. HO2(18) + S(349) ⇔ O2(9) + S(159) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+0.5+2.8+4.1
Arrhenius(A=(5.68954e-08,'m^3/(mol*s)'), n=4.12615, Ea=(88.7725,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.46
S298 (cal/mol*K) = -3.18
G298 (kcal/mol) = -19.52
! Template reaction: H_Abstraction ! Flux pairs: HO2(18), O2(9); S(349), S(159); ! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(18)+S(349)=O2(9)+S(159) 5.689542e-02 4.126 21.217
1876. C7H10(157) + S(349) ⇔ S(159) + C7H9(44) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+2.9+4.1+4.9
Arrhenius(A=(0.001962,'cm^3/(mol*s)'), n=4.34, Ea=(26.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1132 used for C/H2/CdCd;C_rad/H/CdCs Exact match found for rate rule [C/H2/CdCd;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 6.43
S298 (cal/mol*K) = -1.48
G298 (kcal/mol) = 6.87
! Template reaction: H_Abstraction ! Flux pairs: C7H10(157), C7H9(44); S(349), S(159); ! From training reaction 1132 used for C/H2/CdCd;C_rad/H/CdCs ! Exact match found for rate rule [C/H2/CdCd;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+S(349)=S(159)+C7H9(44) 1.962000e-03 4.340 6.433
1885. S(159) + C7H9(44) ⇔ C7H10(1) + S(349) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.7+4.3+5.3
Arrhenius(A=(0.01832,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.39
S298 (cal/mol*K) = -18.38
G298 (kcal/mol) = -2.91
! Template reaction: H_Abstraction ! Flux pairs: C7H9(44), C7H10(1); S(159), S(349); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: H_Abstraction S(159)+C7H9(44)=C7H10(1)+S(349) 1.832000e-02 4.340 11.700
1941. C7H11(139) + S(349) ⇔ S(159) + C7H10(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -36.01
S298 (cal/mol*K) = -2.51
G298 (kcal/mol) = -35.26
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(139)+S(349)=S(159)+C7H10(121) 1.526000e+12 0.000 -0.550
2252. O2(9) + C7H8(151) ⇔ S(349) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+4.0+5.4+6.1
Arrhenius(A=(1.35384,'m^3/(mol*s)'), n=2.24862, Ea=(54.3131,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 40.3 to 54.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.62
S298 (cal/mol*K) = -32.01
G298 (kcal/mol) = 19.16
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(9), S(349); C7H8(151), S(349); ! Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Addition_MultipleBond ! Ea raised from 40.3 to 54.3 kJ/mol to match endothermicity of reaction. O2(9)+C7H8(151)=S(349) 1.353838e+06 2.249 12.981
2248. C7H8(151) ⇔ C7H8(390) Intra_2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+5.8+7.9+9.0
Arrhenius(A=(9.99996e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH(C)_2] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 2.0 family: Intra_2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 21.79
S298 (cal/mol*K) = 5.14
G298 (kcal/mol) = 20.26
! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: C7H8(151), C7H8(390); ! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH(C)_2] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_2+2_cycloaddition_Cd C7H8(151)=C7H8(390) 9.999960e+11 0.056 29.257
3013. C7H10(1) + C5H7(239) ⇔ C7H9(44) + C5H8(433) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+3.1+4.7+5.7
Arrhenius(A=(0.03616,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = 16.55
G298 (kcal/mol) = -6.97
! Template reaction: H_Abstraction ! Flux pairs: C5H7(239), C5H8(433); C7H10(1), C7H9(44); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: H_Abstraction C7H10(1)+C5H7(239)=C7H9(44)+C5H8(433) 3.616000e-02 4.340 11.200
3114. C7H9(44) + C5H7(239) ⇔ C7H8(151) + C5H8(433) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.16e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -31.93
S298 (cal/mol*K) = 2.57
G298 (kcal/mol) = -32.70
! Template reaction: Disproportionation ! Flux pairs: C7H9(44), C7H8(151); C5H7(239), C5H8(433); ! Estimated using template [C_rad/H2/Cd;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H9(44)+C5H7(239)=C7H8(151)+C5H8(433) 1.160000e+13 0.000 -0.130
3462. OH(13) + C5H8(433) ⇔ H2O(15) + C5H7(239) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.7+7.1
Arrhenius(A=(6.04483e-06,'m^3/(mol*s)'), n=3.684, Ea=(-5.35552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -38.80
S298 (cal/mol*K) = 0.46
G298 (kcal/mol) = -38.94
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(239); OH(13), H2O(15); ! Estimated using an average for rate rule [C/H3/Cd;O_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction OH(13)+C5H8(433)=H2O(15)+C5H7(239) 6.044833e+00 3.684 -1.280
3478. HO2(18) + C5H7(239) ⇔ O2(9) + C5H8(433) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+1.4+3.4+4.5
Arrhenius(A=(4.57789e-06,'m^3/(mol*s)'), n=3.62211, Ea=(79.6291,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H2/Cd\H_Cd\H2] for rate rule [Orad_O_H;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -30.90
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = -29.41
! Template reaction: H_Abstraction ! Flux pairs: C5H7(239), C5H8(433); HO2(18), O2(9); ! Estimated using template [X_H;C_rad/H2/Cd\H_Cd\H2] for rate rule [Orad_O_H;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HO2(18)+C5H7(239)=O2(9)+C5H8(433) 4.577885e+00 3.622 19.032
3494. H2O2(19) + C5H7(239) ⇔ HO2(18) + C5H8(433) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+3.1+4.5+5.4
Arrhenius(A=(0.0351,'cm^3/(mol*s)','*|/',3), n=4.22, Ea=(41.2542,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for H2O2;C_rad/H2/Cd\H_Cd\H2 Exact match found for rate rule [H2O2;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 7.63
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = 7.68
! Template reaction: H_Abstraction ! Flux pairs: C5H7(239), C5H8(433); H2O2(19), HO2(18); ! From training reaction 39 used for H2O2;C_rad/H2/Cd\H_Cd\H2 ! Exact match found for rate rule [H2O2;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction H2O2(19)+C5H7(239)=HO2(18)+C5H8(433) 3.510000e-02 4.220 9.860
3585. C7H11(70) + C5H7(239) ⇔ C7H10(1) + C5H8(433) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.16e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -36.77
S298 (cal/mol*K) = -17.13
G298 (kcal/mol) = -31.67
! Template reaction: Disproportionation ! Flux pairs: C7H11(70), C7H10(1); C5H7(239), C5H8(433); ! Estimated using template [C_rad/H2/Cd;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H11(70)+C5H7(239)=C7H10(1)+C5H8(433) 1.160000e+13 0.000 -0.130
3805. C7H10(157) + C5H7(239) ⇔ C7H9(44) + C5H8(433) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.4+4.7+5.5
Arrhenius(A=(0.00772,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1131 used for C/H2/CdCd;C_rad/H2/Cd\H_Cd\H2 Exact match found for rate rule [C/H2/CdCd;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.00
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -3.01
! Template reaction: H_Abstraction ! Flux pairs: C5H7(239), C5H8(433); C7H10(157), C7H9(44); ! From training reaction 1131 used for C/H2/CdCd;C_rad/H2/Cd\H_Cd\H2 ! Exact match found for rate rule [C/H2/CdCd;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+C5H7(239)=C7H9(44)+C5H8(433) 7.720000e-03 4.340 6.700
6127. S(158) + C5H8(433) ⇔ C5H7(239) + S(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.1+4.6+5.5
Arrhenius(A=(1.73499e-09,'m^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -7.91
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(239); S(158), S(215); ! Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction S(158)+C5H8(433)=C5H7(239)+S(215) 1.734990e-03 4.650 9.780
6468. H(11) + C5H7(239) ⇔ C5H8(433) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.2+8.3+8.3
Arrhenius(A=(6.312e+12,'cm^3/(mol*s)'), n=0.461, Ea=(-0.004184,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 15 used for C_rad/H2/Cd;H_rad Exact match found for rate rule [C_rad/H2/Cd;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -80.00
S298 (cal/mol*K) = -26.65
G298 (kcal/mol) = -72.06
! Template reaction: R_Recombination ! Flux pairs: C5H7(239), C5H8(433); H(11), C5H8(433); ! From training reaction 15 used for C_rad/H2/Cd;H_rad ! Exact match found for rate rule [C_rad/H2/Cd;H_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(11)+C5H7(239)=C5H8(433) 6.312000e+12 0.461 -0.001
694. C7H10(128) ⇔ C7H10(188) Intra_2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+5.5+7.6+8.7
Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] Euclidian distance = 1.41421356237 family: Intra_2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 11.95
S298 (cal/mol*K) = -4.80
G298 (kcal/mol) = 13.38
! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: C7H10(128), C7H10(188); ! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] ! Euclidian distance = 1.41421356237 ! family: Intra_2+2_cycloaddition_Cd C7H10(128)=C7H10(188) 4.999980e+11 0.056 29.257
6621. C7H11(139) + C5H7(239) ⇔ C7H10(121) + C5H8(433) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -46.44
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -45.15
! Template reaction: Disproportionation ! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(139)+C5H7(239)=C7H10(121)+C5H8(433) 5.800000e+12 0.000 -0.130
1440. S(310) + O(12) ⇔ S(158) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.7
Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(-2.91916,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -60.56
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = -51.56
! Template reaction: Birad_R_Recombination ! Flux pairs: S(310), S(158); O(12), S(158); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination S(310)+O(12)=S(158) 5.473844e+10 0.885 -0.698
5608. S(310) + OH(13) ⇔ S(215) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 103 used for O_pri_rad;O_rad/NonDe Exact match found for rate rule [O_pri_rad;O_rad/NonDe] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -45.99
S298 (cal/mol*K) = -35.86
G298 (kcal/mol) = -35.31
! Template reaction: R_Recombination ! Flux pairs: OH(13), S(215); S(310), S(215); ! From training reaction 103 used for O_pri_rad;O_rad/NonDe ! Exact match found for rate rule [O_pri_rad;O_rad/NonDe] ! Euclidian distance = 0 ! family: R_Recombination S(310)+OH(13)=S(215) 2.000000e+13 0.000 0.000
7153. O(12) + C7H11(70) ⇔ S(310) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-0.4+2.7+4.3
Arrhenius(A=(83156.7,'m^3/(mol*s)'), n=1.09561, Ea=(163.888,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/OneDeC;O_birad] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -78.90
S298 (cal/mol*K) = -25.85
G298 (kcal/mol) = -71.20
! Template reaction: Birad_R_Recombination ! Flux pairs: C7H11(70), S(310); O(12), S(310); ! Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/OneDeC;O_birad] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination O(12)+C7H11(70)=S(310) 8.315673e+10 1.096 39.170
7154. O(12) + C7H9(44) ⇔ C7H8(151) + OH(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.24e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [O_atom_triplet;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -54.70
S298 (cal/mol*K) = 7.27
G298 (kcal/mol) = -56.86
! Template reaction: Disproportionation ! Flux pairs: O(12), OH(13); C7H9(44), C7H8(151); ! Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [O_atom_triplet;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O(12)+C7H9(44)=C7H8(151)+OH(13) 7.240000e+12 0.000 0.000
7135. S(967) ⇔ S(310) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+7.7+8.9+9.5
Arrhenius(A=(1.19e+11,'s^-1'), n=0.08, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R8;multiplebond_intra;radadd_intra_cs2H] for rate rule [R8;carbonylbond_intra_H;radadd_intra_cs2H] Euclidian distance = 2.0 family: Intra_R_Add_Exocyclic""")
H298 (kcal/mol) = 1.86
S298 (cal/mol*K) = -22.83
G298 (kcal/mol) = 8.66
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(967), S(310); ! Estimated using template [R8;multiplebond_intra;radadd_intra_cs2H] for rate rule [R8;carbonylbond_intra_H;radadd_intra_cs2H] ! Euclidian distance = 2.0 ! family: Intra_R_Add_Exocyclic S(967)=S(310) 1.190000e+11 0.080 16.700
7539. O(12) + C7H11(70) ⇔ C7H10(1) + OH(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.24e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [O_atom_triplet;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -59.54
S298 (cal/mol*K) = -12.43
G298 (kcal/mol) = -55.83
! Template reaction: Disproportionation ! Flux pairs: O(12), OH(13); C7H11(70), C7H10(1); ! Estimated using template [Y_1centerbirad;C/H2/Nd_Csrad] for rate rule [O_atom_triplet;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O(12)+C7H11(70)=C7H10(1)+OH(13) 7.240000e+12 0.000 0.000
7555. O(12) + C5H8(433) ⇔ OH(13) + C5H7(239) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.3+3.9+4.8
Arrhenius(A=(0.00788,'cm^3/(mol*s)'), n=4.29278, Ea=(47.0729,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/OneDe;O_atom_triplet] for rate rule [C/H3/Cd;O_atom_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.76
S298 (cal/mol*K) = 4.70
G298 (kcal/mol) = -24.16
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(239); O(12), OH(13); ! Estimated using template [C/H3/OneDe;O_atom_triplet] for rate rule [C/H3/Cd;O_atom_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction O(12)+C5H8(433)=OH(13)+C5H7(239) 7.880000e-03 4.293 11.251
7579. OH(13) + S(215) ⇔ S(158) + H2O(15) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.1+6.1
Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.82841,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 206 used for O/H/NonDeO;O_pri_rad Exact match found for rate rule [O/H/NonDeO;O_pri_rad] Euclidian distance = 0 family: H_Abstraction Ea raised from -1.8 to -1.8 kJ/mol.""")
H298 (kcal/mol) = -30.60
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -31.03
! Template reaction: H_Abstraction ! Flux pairs: OH(13), H2O(15); S(215), S(158); ! From training reaction 206 used for O/H/NonDeO;O_pri_rad ! Exact match found for rate rule [O/H/NonDeO;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -1.8 to -1.8 kJ/mol. OH(13)+S(215)=S(158)+H2O(15) 1.100000e+12 0.000 -0.437
8106. C7H9(44) + S(349) ⇔ S(159) + C7H8(151) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -21.50
S298 (cal/mol*K) = 4.40
G298 (kcal/mol) = -22.81
! Template reaction: Disproportionation ! Flux pairs: S(349), C7H8(151); C7H9(44), S(159); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+S(349)=S(159)+C7H8(151) 3.052000e+12 0.000 -0.550
7510. S(967) ⇔ S(993) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+8.8+9.4+9.7
Arrhenius(A=(1.3294e+07,'s^-1'), n=0.933333, Ea=(21.0943,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS_D;doublebond_intra;radadd_intra_cs2H] for rate rule [R6_SSS_D;doublebond_intra_HDe_pri;radadd_intra_cs2H] Euclidian distance = 2.0 family: Intra_R_Add_Exocyclic""")
H298 (kcal/mol) = -26.32
S298 (cal/mol*K) = -16.01
G298 (kcal/mol) = -21.55
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(967), S(993); ! Estimated using template [R6_SSS_D;doublebond_intra;radadd_intra_cs2H] for rate rule [R6_SSS_D;doublebond_intra_HDe_pri;radadd_intra_cs2H] ! Euclidian distance = 2.0 ! family: Intra_R_Add_Exocyclic S(967)=S(993) 1.329403e+07 0.933 5.042
8768. O2(9) + S(993) ⇔ S(1101) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.4+7.4+7.5
Arrhenius(A=(3.19343e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/OneDeC;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -20.66
S298 (cal/mol*K) = -28.11
G298 (kcal/mol) = -12.29
! Template reaction: R_Recombination ! Flux pairs: S(993), S(1101); O2(9), S(1101); ! Estimated using template [C_rad/H/OneDeC;Y_rad] for rate rule [C_rad/H/OneDeC;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(993)=S(1101) 3.193430e+13 0.011 0.708
8701. S(1085) ⇔ S(993) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+9.1+10.5+11.4
Arrhenius(A=(0.502,'s^-1'), n=3.86, Ea=(41.6308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/CO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -10.10
S298 (cal/mol*K) = -8.56
G298 (kcal/mol) = -7.55
! Template reaction: intra_H_migration ! Flux pairs: S(1085), S(993); ! Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/CO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration S(1085)=S(993) 5.020000e-01 3.860 9.950
10340. O2(9) + S(1085) ⇔ S(1189) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.54e+12,'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 112 used for O2_birad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -30.97
S298 (cal/mol*K) = -39.17
G298 (kcal/mol) = -19.30
! Template reaction: R_Recombination ! Flux pairs: S(1085), S(1189); O2(9), S(1189); ! From training reaction 112 used for O2_birad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(1085)=S(1189) 7.540000e+12 0.000 0.000
10260. S(1085) ⇔ S(1170) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+7.8+8.5+8.9
Arrhenius(A=(487000,'s^-1'), n=1.17, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS;multiplebond_intra;radadd_intra_csHCs] for rate rule [R6_SSS_CO;carbonyl_intra_H;radadd_intra_csHCs] Euclidian distance = 2.2360679775 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 5.69
S298 (cal/mol*K) = -23.62
G298 (kcal/mol) = 12.73
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(1085), S(1170); ! Estimated using template [R6_SSS;multiplebond_intra;radadd_intra_csHCs] for rate rule [R6_SSS_CO;carbonyl_intra_H;radadd_intra_csHCs] ! Euclidian distance = 2.2360679775 ! family: Intra_R_Add_Endocyclic S(1085)=S(1170) 4.870000e+05 1.170 6.300
8688. S(1071) ⇔ S(993) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+8.1+9.7+10.7
Arrhenius(A=(46.1,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H;C_rad_out_H/NonDeC;XH_out] for rate rule [R6H_RSSMS;C_rad_out_H/NonDeC;O_H_out] Euclidian distance = 1.41421356237 family: intra_H_migration""")
H298 (kcal/mol) = -10.81
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = -9.59
! Template reaction: intra_H_migration ! Flux pairs: S(1071), S(993); ! Estimated using template [R6H;C_rad_out_H/NonDeC;XH_out] for rate rule [R6H_RSSMS;C_rad_out_H/NonDeC;O_H_out] ! Euclidian distance = 1.41421356237 ! family: intra_H_migration S(1071)=S(993) 4.610000e+01 3.210 14.530
10267. S(1071) ⇔ S(1085) ketoenol
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+4.1+7.2+8.8
Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(143.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H] Euclidian distance = 1.0 family: ketoenol""")
H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = 4.45
G298 (kcal/mol) = -2.04
! Template reaction: ketoenol ! Flux pairs: S(1071), S(1085); ! Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H] ! Euclidian distance = 1.0 ! family: ketoenol S(1071)=S(1085) 6.050455e+02 2.960 34.385
8706. OH(13) + S(1089) ⇔ H2O(15) + S(993) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 693 used for O/H/OneDeC;O_pri_rad Exact match found for rate rule [O/H/OneDeC;O_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -33.22
S298 (cal/mol*K) = 1.99
G298 (kcal/mol) = -33.81
! Template reaction: H_Abstraction ! Flux pairs: S(1089), S(993); OH(13), H2O(15); ! From training reaction 693 used for O/H/OneDeC;O_pri_rad ! Exact match found for rate rule [O/H/OneDeC;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction OH(13)+S(1089)=H2O(15)+S(993) 1.200000e+06 2.000 -0.250
8714. HO2(18) + S(993) ⇔ O2(9) + S(1089) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+1.5+3.2+4.2
Arrhenius(A=(5.12664e-11,'m^3/(mol*s)'), n=4.76, Ea=(47.9696,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/Cd\H_Cd\H\Cs] for rate rule [Orad_O_H;O_rad/Cd\H_Cd\H\Cs] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -36.48
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -34.54
! Template reaction: H_Abstraction ! Flux pairs: S(993), S(1089); HO2(18), O2(9); ! Estimated using template [X_H;O_rad/Cd\H_Cd\H\Cs] for rate rule [Orad_O_H;O_rad/Cd\H_Cd\H\Cs] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(18)+S(993)=O2(9)+S(1089) 5.126636e-05 4.760 11.465
8729. H2O2(19) + S(993) ⇔ HO2(18) + S(1089) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+1.7+3.2+4.0
Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(45.5638,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for H2O2;O_rad/Cd\H_Cd\H\Cs Exact match found for rate rule [H2O2;O_rad/Cd\H_Cd\H\Cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 2.05
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = 2.55
! Template reaction: H_Abstraction ! Flux pairs: S(993), S(1089); H2O2(19), HO2(18); ! From training reaction 36 used for H2O2;O_rad/Cd\H_Cd\H\Cs ! Exact match found for rate rule [H2O2;O_rad/Cd\H_Cd\H\Cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(19)+S(993)=HO2(18)+S(1089) 6.990000e-02 3.750 10.890
8751. C7H10(1) + S(993) ⇔ C7H9(44) + S(1089) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+2.7+4.4+5.4
Arrhenius(A=(2.66507e-11,'m^3/(mol*s)'), n=5.14537, Ea=(40.6141,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_H;O_rad/Cd\H_Cd\H\Cs] + [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/Cd\H_Cd\H\Cs] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.63
S298 (cal/mol*K) = 15.02
G298 (kcal/mol) = -12.10
! Template reaction: H_Abstraction ! Flux pairs: S(993), S(1089); C7H10(1), C7H9(44); ! Estimated using average of templates [Cs_H;O_rad/Cd\H_Cd\H\Cs] + [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/Cd\H_Cd\H\Cs] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(993)=C7H9(44)+S(1089) 2.665071e-05 5.145 9.707
8923. C7H10(157) + S(993) ⇔ C7H9(44) + S(1089) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+1.9+3.7+4.9
Arrhenius(A=(1.504e-07,'cm^3/(mol*s)'), n=5.77, Ea=(50.3754,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Cs_H;O_rad/Cd\H_Cd\H\Cs] for rate rule [C/H2/CdCd;O_rad/Cd\H_Cd\H\Cs] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.59
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = -8.15
! Template reaction: H_Abstraction ! Flux pairs: S(993), S(1089); C7H10(157), C7H9(44); ! Estimated using template [Cs_H;O_rad/Cd\H_Cd\H\Cs] for rate rule [C/H2/CdCd;O_rad/Cd\H_Cd\H\Cs] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+S(993)=C7H9(44)+S(1089) 1.504000e-07 5.770 12.040
9113. S(993) + C5H8(433) ⇔ C5H7(239) + S(1089) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+2.0+3.9+5.1
Arrhenius(A=(2.256e-07,'cm^3/(mol*s)'), n=5.77, Ea=(50.3754,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;O_rad/Cd\H_Cd\H\Cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.59
S298 (cal/mol*K) = -1.53
G298 (kcal/mol) = -5.13
! Template reaction: H_Abstraction ! Flux pairs: S(993), S(1089); C5H8(433), C5H7(239); ! Estimated using an average for rate rule [C/H3/Cd;O_rad/Cd\H_Cd\H\Cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction S(993)+C5H8(433)=C5H7(239)+S(1089) 2.256000e-07 5.770 12.040
9197. O(12) + S(1089) ⇔ OH(13) + S(993) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.7
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 692 used for O/H/OneDeC;O_atom_triplet Exact match found for rate rule [O/H/OneDeC;O_atom_triplet] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -17.18
S298 (cal/mol*K) = 6.23
G298 (kcal/mol) = -19.03
! Template reaction: H_Abstraction ! Flux pairs: S(1089), S(993); O(12), OH(13); ! From training reaction 692 used for O/H/OneDeC;O_atom_triplet ! Exact match found for rate rule [O/H/OneDeC;O_atom_triplet] ! Euclidian distance = 0 ! family: H_Abstraction O(12)+S(1089)=OH(13)+S(993) 1.700000e+08 1.500 4.130
9327. C7H11(70) + S(993) ⇔ C7H10(1) + S(1089) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -42.36
S298 (cal/mol*K) = -18.66
G298 (kcal/mol) = -36.80
! Template reaction: Disproportionation ! Flux pairs: C7H11(70), C7H10(1); S(993), S(1089); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+S(993)=C7H10(1)+S(1089) 9.640000e+13 0.000 0.000
9435. C7H9(44) + S(993) ⇔ C7H8(151) + S(1089) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -37.52
S298 (cal/mol*K) = 1.04
G298 (kcal/mol) = -37.83
! Template reaction: Disproportionation ! Flux pairs: C7H9(44), C7H8(151); S(993), S(1089); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+S(993)=C7H8(151)+S(1089) 9.640000e+13 0.000 0.000
9991. S(158) + S(1089) ⇔ S(993) + S(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.61
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -2.78
! Template reaction: H_Abstraction ! Flux pairs: S(1089), S(993); S(158), S(215); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(158)+S(1089)=S(993)+S(215) 9.200000e-02 3.960 6.630
11529. OH(13) + S(1089) ⇔ H2O(15) + S(1071) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.3+4.3+4.8
Arrhenius(A=(1.56971e+06,'m^3/(mol*s)'), n=0, Ea=(55.04,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/NonDeC;O_rad] for rate rule [C/H2/NonDeC_5ring;O_pri_rad] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.40
S298 (cal/mol*K) = 6.10
G298 (kcal/mol) = -24.22
! Template reaction: H_Abstraction ! Flux pairs: S(1089), S(1071); OH(13), H2O(15); ! Estimated using template [C/H2/NonDeC;O_rad] for rate rule [C/H2/NonDeC_5ring;O_pri_rad] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction OH(13)+S(1089)=H2O(15)+S(1071) 1.569713e+12 0.000 13.155
11548. H2O2(19) + S(1071) ⇔ HO2(18) + S(1089) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.6+4.4+4.9
Arrhenius(A=(2.1011e-09,'m^3/(mol*s)'), n=4.1328, Ea=(2.26773,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.77
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -7.04
! Template reaction: H_Abstraction ! Flux pairs: S(1071), S(1089); H2O2(19), HO2(18); ! Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(19)+S(1071)=HO2(18)+S(1089) 2.101105e-03 4.133 0.542
11600. C7H10(1) + S(1071) ⇔ C7H9(44) + S(1089) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.9+4.9+5.5
Arrhenius(A=(3.412e-09,'m^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -18.44
S298 (cal/mol*K) = 10.91
G298 (kcal/mol) = -21.69
! Template reaction: H_Abstraction ! Flux pairs: S(1071), S(1089); C7H10(1), C7H9(44); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(1071)=C7H9(44)+S(1089) 3.412000e-03 4.340 3.100
11768. C7H10(157) + S(1071) ⇔ C7H9(44) + S(1089) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.5+3.6+4.4
Arrhenius(A=(8.3552e-10,'m^3/(mol*s)'), n=4.26, Ea=(23.5141,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCd;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.40
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -17.73
! Template reaction: H_Abstraction ! Flux pairs: S(1071), S(1089); C7H10(157), C7H9(44); ! Estimated using an average for rate rule [C/H2/CdCd;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+S(1071)=C7H9(44)+S(1089) 8.355201e-04 4.260 5.620
12067. S(215) + S(1071) ⇔ S(158) + S(1089) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.1+4.8+5.3
Arrhenius(A=(6.64811e-12,'m^3/(mol*s)'), n=4.90568, Ea=(-10.3073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -6.81
! Template reaction: H_Abstraction ! Flux pairs: S(1071), S(1089); S(215), S(158); ! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction S(215)+S(1071)=S(158)+S(1089) 6.648107e-06 4.906 -2.464
12117. C5H8(433) + S(1071) ⇔ C5H7(239) + S(1089) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.3+3.6+4.3
Arrhenius(A=(9.78193e-10,'m^3/(mol*s)'), n=4.26, Ea=(27.7818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.40
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -14.72
! Template reaction: H_Abstraction ! Flux pairs: S(1071), S(1089); C5H8(433), C5H7(239); ! Estimated using an average for rate rule [C/H3/Cd;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C5H8(433)+S(1071)=C5H7(239)+S(1089) 9.781927e-04 4.260 6.640
12316. H(11) + S(993) ⇔ S(1089) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(7e+11,'cm^3/(mol*s)'), n=0.493, Ea=(-1.2301,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2500,'K'), comment="""From training reaction 25 used for H_rad;O_rad/OneDe Exact match found for rate rule [H_rad;O_rad/OneDe] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -85.58
S298 (cal/mol*K) = -28.18
G298 (kcal/mol) = -77.19
! Template reaction: R_Recombination ! Flux pairs: H(11), S(1089); S(993), S(1089); ! From training reaction 25 used for H_rad;O_rad/OneDe ! Exact match found for rate rule [H_rad;O_rad/OneDe] ! Euclidian distance = 0 ! family: R_Recombination H(11)+S(993)=S(1089) 7.000000e+11 0.493 -0.294
12320. H(11) + S(1071) ⇔ S(1089) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;H_rad] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -96.40
S298 (cal/mol*K) = -32.29
G298 (kcal/mol) = -86.77
! Template reaction: R_Recombination ! Flux pairs: S(1071), S(1089); H(11), S(1089); ! From training reaction 59 used for H_rad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;H_rad] ! Euclidian distance = 0 ! family: R_Recombination H(11)+S(1071)=S(1089) 2.000000e+13 0.000 0.000
12339. HO2(18) + S(1071) ⇔ O2(9) + S(1089) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.5+3.6+4.3
Arrhenius(A=(2.75906e-08,'m^3/(mol*s)'), n=3.80154, Ea=(26.4597,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -47.30
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = -44.12
! Template reaction: H_Abstraction ! Flux pairs: HO2(18), O2(9); S(1071), S(1089); ! Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(18)+S(1071)=O2(9)+S(1089) 2.759059e-02 3.802 6.324
12408. C7H11(139) + S(1071) ⇔ C7H10(121) + S(1089) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -62.84
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -59.87
! Template reaction: Disproportionation ! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(139)+S(1071)=C7H10(121)+S(1089) 1.026000e+14 -0.350 0.000
12411. C7H11(139) + S(993) ⇔ C7H10(121) + S(1089) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -52.03
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -50.28
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(139)+S(993)=C7H10(121)+S(1089) 4.820000e+13 0.000 0.000
12466. C7H9(44) + S(1071) ⇔ C7H8(151) + S(1089) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -48.33
S298 (cal/mol*K) = -3.07
G298 (kcal/mol) = -47.42
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+S(1071)=C7H8(151)+S(1089) 2.052000e+14 -0.350 0.000
11087. S(1212) ⇔ S(1189) ketoenol
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+4.1+7.2+8.8
Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(143.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H] Euclidian distance = 1.0 family: ketoenol""")
H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = 4.45
G298 (kcal/mol) = -2.04
! Template reaction: ketoenol ! Flux pairs: S(1212), S(1189); ! Estimated using template [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_H;R_O_H] ! Euclidian distance = 1.0 ! family: ketoenol S(1212)=S(1189) 6.050455e+02 2.960 34.385
11611. O2(9) + S(1071) ⇔ S(1212) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.54e+12,'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 112 used for O2_birad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -30.97
S298 (cal/mol*K) = -39.17
G298 (kcal/mol) = -19.30
! Template reaction: R_Recombination ! Flux pairs: S(1071), S(1212); O2(9), S(1212); ! From training reaction 112 used for O2_birad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(1071)=S(1212) 7.540000e+12 0.000 0.000
12603. C7H11(70) + S(1071) ⇔ C7H10(1) + S(1089) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -53.17
S298 (cal/mol*K) = -22.77
G298 (kcal/mol) = -46.39
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+S(1071)=C7H10(1)+S(1089) 2.052000e+14 -0.350 0.000
13372. S(1071) + S(1089) ⇔ S(993) + S(1089) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.4+4.4+5.0
Arrhenius(A=(6.18902e-07,'m^3/(mol*s)'), n=3.52664, Ea=(18.2935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.81
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = -9.59
! Template reaction: H_Abstraction ! Flux pairs: S(1089), S(993); S(1071), S(1089); ! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1071)+S(1089)=S(993)+S(1089) 6.189024e-01 3.527 4.372
12542. S(1212) ⇔ S(1279) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+9.0+10.2+10.8
Arrhenius(A=(1.17e+11,'s^-1'), n=0.43, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_noH] for rate rule [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_Cd] Euclidian distance = 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -4.80
S298 (cal/mol*K) = -3.91
G298 (kcal/mol) = -3.63
! Template reaction: intra_H_migration ! Flux pairs: S(1212), S(1279); ! Estimated using template [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_noH] for rate rule [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_Cd] ! Euclidian distance = 2.0 ! family: intra_H_migration S(1212)=S(1279) 1.170000e+11 0.430 15.400
13837. O2(9) + S(1279) ⇔ S(1365) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.3+8.3+8.3
Arrhenius(A=(5.84e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/OneDeCs2;Y_rad] for rate rule [C_rad/OneDeCs2;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -24.92
S298 (cal/mol*K) = -29.59
G298 (kcal/mol) = -16.10
! Template reaction: R_Recombination ! Flux pairs: S(1279), S(1365); O2(9), S(1365); ! Estimated using template [C_rad/OneDeCs2;Y_rad] for rate rule [C_rad/OneDeCs2;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(1279)=S(1365) 5.840000e+13 0.180 0.124
13839. O2(9) + S(1279) ⇔ S(1366) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.4+7.4+7.5
Arrhenius(A=(3.19343e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;Y_rad] for rate rule [C_rad/H/OneDeO;O2_birad] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -18.39
S298 (cal/mol*K) = -23.99
G298 (kcal/mol) = -11.24
! Template reaction: R_Recombination ! Flux pairs: S(1279), S(1366); O2(9), S(1366); ! Estimated using template [C_rad/H/OneDe;Y_rad] for rate rule [C_rad/H/OneDeO;O2_birad] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(1279)=S(1366) 3.193430e+13 0.011 0.708
13681. H(11) + S(1330) ⇔ S(1279) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.1+6.9+7.4
Arrhenius(A=(373000,'cm^3/(mol*s)'), n=2.53, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2834 used for Od_CO-CdH;HJ Exact match found for rate rule [Od_CO-CdH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -44.01
S298 (cal/mol*K) = -29.99
G298 (kcal/mol) = -35.07
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(1330), S(1279); H(11), S(1279); ! From training reaction 2834 used for Od_CO-CdH;HJ ! Exact match found for rate rule [Od_CO-CdH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(11)+S(1330)=S(1279) 3.730000e+05 2.530 5.000
13748. HO2(18) + S(1279) ⇔ H2O2(19) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -43.62
S298 (cal/mol*K) = 3.50
G298 (kcal/mol) = -44.66
! Template reaction: Disproportionation ! Flux pairs: S(1279), S(1330); HO2(18), H2O2(19); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HO2(18)+S(1279)=H2O2(19)+S(1330) 1.210000e+13 0.000 0.000
13838. O2(9) + S(1279) ⇔ HO2(18) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 53 used for O2b;O_Csrad Exact match found for rate rule [O2b;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -5.09
S298 (cal/mol*K) = 8.35
G298 (kcal/mol) = -7.58
! Template reaction: Disproportionation ! Flux pairs: S(1279), S(1330); O2(9), HO2(18); ! From training reaction 53 used for O2b;O_Csrad ! Exact match found for rate rule [O2b;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(9)+S(1279)=HO2(18)+S(1330) 1.144180e+13 0.000 0.000
14027. C7H9(44) + S(1279) ⇔ C7H10(157) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/TwoDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -31.99
S298 (cal/mol*K) = 6.65
G298 (kcal/mol) = -33.97
! Template reaction: Disproportionation ! Flux pairs: S(1279), S(1330); C7H9(44), C7H10(157); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/TwoDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation C7H9(44)+S(1279)=C7H10(157)+S(1330) 2.350000e+12 0.000 0.000
14051. C7H9(44) + S(1279) ⇔ C7H10(1) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.6781e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -33.95
S298 (cal/mol*K) = -13.21
G298 (kcal/mol) = -30.01
! Template reaction: Disproportionation ! Flux pairs: S(1279), S(1330); C7H9(44), C7H10(1); ! Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(44)+S(1279)=C7H10(1)+S(1330) 2.678096e+12 0.000 -0.275
14284. S(158) + S(1279) ⇔ S(215) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -44.19
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = -44.90
! Template reaction: Disproportionation ! Flux pairs: S(1279), S(1330); S(158), S(215); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(158)+S(1279)=S(215)+S(1330) 1.210000e+13 0.000 0.000
14544. C5H7(239) + S(1279) ⇔ C5H8(433) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 59 used for C_rad/H2/Cd;O_Csrad Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -35.99
S298 (cal/mol*K) = 3.35
G298 (kcal/mol) = -36.98
! Template reaction: Disproportionation ! Flux pairs: S(1279), S(1330); C5H7(239), C5H8(433); ! From training reaction 59 used for C_rad/H2/Cd;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C5H7(239)+S(1279)=C5H8(433)+S(1330) 3.620000e+13 0.000 0.000
14941. S(1279) + S(993) ⇔ S(1089) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -41.58
S298 (cal/mol*K) = 1.81
G298 (kcal/mol) = -42.12
! Template reaction: Disproportionation ! Flux pairs: S(1279), S(1330); S(993), S(1089); ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(1279)+S(993)=S(1089)+S(1330) 1.707659e+13 0.000 0.000
16469. S(1366) ⇔ HO2(18) + S(1330) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+5.9+8.1+9.2
Arrhenius(A=(6.813e+10,'s^-1','*|/',10), n=0.493, Ea=(123.219,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 13 used for R2OO_O_HNd Exact match found for rate rule [R2OO_O_HNd] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 13.30
S298 (cal/mol*K) = 32.34
G298 (kcal/mol) = 3.66
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(1366), S(1330); S(1366), HO2(18); ! From training reaction 13 used for R2OO_O_HNd ! Exact match found for rate rule [R2OO_O_HNd] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical S(1366)=HO2(18)+S(1330) 6.813000e+10 0.493 29.450
17508. O(12) + S(1279) ⇔ OH(13) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.04e+13,'cm^3/(mol*s)','+|-',3.01e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 54 used for O_atom_triplet;O_Csrad Exact match found for rate rule [O_atom_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -58.75
S298 (cal/mol*K) = 8.04
G298 (kcal/mol) = -61.15
! Template reaction: Disproportionation ! Flux pairs: O(12), OH(13); S(1279), S(1330); ! From training reaction 54 used for O_atom_triplet;O_Csrad ! Exact match found for rate rule [O_atom_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation O(12)+S(1279)=OH(13)+S(1330) 9.040000e+13 0.000 0.000
17523. OH(13) + S(1279) ⇔ H2O(15) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -74.79
S298 (cal/mol*K) = 3.80
G298 (kcal/mol) = -75.92
! Template reaction: Disproportionation ! Flux pairs: OH(13), H2O(15); S(1279), S(1330); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(13)+S(1279)=H2O(15)+S(1330) 2.410000e+13 0.000 0.000
18434. S(1279) + S(1071) ⇔ S(1089) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -52.39
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -51.70
! Template reaction: Disproportionation ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1279)+S(1071)=S(1089)+S(1330) 2.350000e+12 0.000 0.000
8697. H(11) + S(1081) ⇔ S(993) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.4+6.8+7.0
Arrhenius(A=(89.419,'m^3/(mol*s)'), n=1.598, Ea=(7.0333,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsCs_Cds-OneDeH;HJ] for rate rule [Cds-CsCs_Cds-COH;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -41.82
S298 (cal/mol*K) = -24.14
G298 (kcal/mol) = -34.63
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(1081), S(993); H(11), S(993); ! Estimated using template [Cds-CsCs_Cds-OneDeH;HJ] for rate rule [Cds-CsCs_Cds-COH;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond H(11)+S(1081)=S(993) 8.941899e+07 1.598 1.681
8721. HO2(18) + S(993) ⇔ H2O2(19) + S(1081) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -45.81
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = -45.11
! Template reaction: Disproportionation ! Flux pairs: S(993), S(1081); HO2(18), H2O2(19); ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HO2(18)+S(993)=H2O2(19)+S(1081) 1.210000e+13 0.000 0.000
8767. O2(9) + S(993) ⇔ HO2(18) + S(1081) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.4+4.4+4.4
Arrhenius(A=(2.4088e+10,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K'), comment="""From training reaction 34 used for O2b;C/H/NdNd_Csrad Exact match found for rate rule [O2b;C/H/NdNd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -7.28
S298 (cal/mol*K) = 2.50
G298 (kcal/mol) = -8.02
! Template reaction: Disproportionation ! Flux pairs: S(993), S(1081); O2(9), HO2(18); ! From training reaction 34 used for O2b;C/H/NdNd_Csrad ! Exact match found for rate rule [O2b;C/H/NdNd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(9)+S(993)=HO2(18)+S(1081) 2.408800e+10 0.000 0.000
9023. C5H7(239) + S(993) ⇔ S(1081) + C5H8(433) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.2+6.2+6.2
Arrhenius(A=(1.566e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad Exact match found for rate rule [C_rad/H2/Cd;C/H/NdNd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -38.18
S298 (cal/mol*K) = -2.51
G298 (kcal/mol) = -37.43
! Template reaction: Disproportionation ! Flux pairs: S(993), S(1081); C5H7(239), C5H8(433); ! From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;C/H/NdNd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C5H7(239)+S(993)=S(1081)+C5H8(433) 1.566000e+12 0.000 -0.130
9142. S(993) + S(993) ⇔ S(1081) + S(1089) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/OneDe;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -43.76
S298 (cal/mol*K) = -4.04
G298 (kcal/mol) = -42.56
! Template reaction: Disproportionation ! Flux pairs: S(993), S(1081); S(993), S(1089); ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/OneDe;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(993)+S(993)=S(1081)+S(1089) 1.210000e+13 0.000 0.000
9186. S(1101) ⇔ HO2(18) + S(1081) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+6.3+8.5+9.6
Arrhenius(A=(1.00545e+13,'s^-1'), n=-0.00666667, Ea=(127.612,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO_NdNd] for rate rule [R2OO_NdNd_HDe] Euclidian distance = 1.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 13.39
S298 (cal/mol*K) = 30.61
G298 (kcal/mol) = 4.27
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(1101), S(1081); S(1101), HO2(18); ! Estimated using template [R2OO_NdNd] for rate rule [R2OO_NdNd_HDe] ! Euclidian distance = 1.0 ! family: HO2_Elimination_from_PeroxyRadical S(1101)=HO2(18)+S(1081) 1.005454e+13 -0.007 30.500
9202. OH(13) + S(993) ⇔ H2O(15) + S(1081) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 44 used for O_pri_rad;C/H/NdNd_Csrad Exact match found for rate rule [O_pri_rad;C/H/NdNd_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -76.98
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = -76.37
! Template reaction: Disproportionation ! Flux pairs: S(993), S(1081); OH(13), H2O(15); ! From training reaction 44 used for O_pri_rad;C/H/NdNd_Csrad ! Exact match found for rate rule [O_pri_rad;C/H/NdNd_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(13)+S(993)=H2O(15)+S(1081) 1.210000e+13 0.000 0.000
9426. C7H9(44) + S(993) ⇔ C7H10(157) + S(1081) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/TwoDe;C/H/NdNd_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -34.18
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -34.41
! Template reaction: Disproportionation ! Flux pairs: S(993), S(1081); C7H9(44), C7H10(157); ! Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/TwoDe;C/H/NdNd_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation C7H9(44)+S(993)=C7H10(157)+S(1081) 2.560000e+13 -0.350 0.000
9444. C7H9(44) + S(993) ⇔ C7H10(1) + S(1081) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.7+6.6+6.6
Arrhenius(A=(5.12e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -36.14
S298 (cal/mol*K) = -19.06
G298 (kcal/mol) = -30.45
! Template reaction: Disproportionation ! Flux pairs: S(993), S(1081); C7H9(44), C7H10(1); ! Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(44)+S(993)=C7H10(1)+S(1081) 5.120000e+13 -0.350 0.000
9607. S(158) + S(993) ⇔ S(1081) + S(215) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.38
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -45.34
! Template reaction: Disproportionation ! Flux pairs: S(993), S(1081); S(158), S(215); ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(158)+S(993)=S(1081)+S(215) 1.210000e+13 0.000 0.000
12162. S(993) + S(1071) ⇔ S(1081) + S(1089) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -54.58
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = -52.15
! Template reaction: Disproportionation ! Flux pairs: S(993), S(1081); S(1071), S(1089); ! From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(993)+S(1071)=S(1081)+S(1089) 2.560000e+13 -0.350 0.000
18513. O(12) + S(993) ⇔ OH(13) + S(1081) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+4.9+4.9
Arrhenius(A=(269267,'m^3/(mol*s)'), n=-0.16, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Csrad] for rate rule [O_atom_triplet;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -60.94
S298 (cal/mol*K) = 2.19
G298 (kcal/mol) = -61.59
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H/NdNd_Csrad] for rate rule [O_atom_triplet;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation O(12)+S(993)=OH(13)+S(1081) 2.692673e+11 -0.160 0.000
293. H(11) + C7H15(68) ⇔ C7H16(10) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.4
Arrhenius(A=(3.48677e-12,'cm^3/(molecule*s)'), n=0.6, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for C_rad/H2/Cs;H_rad Exact match found for rate rule [C_rad/H2/Cs;H_rad] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -32.18
G298 (kcal/mol) = -91.51
! Template reaction: R_Recombination ! Flux pairs: C7H15(68), C7H16(10); H(11), C7H16(10); ! From training reaction 18 used for C_rad/H2/Cs;H_rad ! Exact match found for rate rule [C_rad/H2/Cs;H_rad] ! Euclidian distance = 0 ! family: R_Recombination H(11)+C7H15(68)=C7H16(10) 2.099782e+12 0.600 -0.800
313. C7H11(70) + C7H15(68) ⇔ C7H10(1) + C7H16(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -57.87
S298 (cal/mol*K) = -22.66
G298 (kcal/mol) = -51.12
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+C7H15(68)=C7H10(1)+C7H16(10) 5.800000e+12 0.000 0.000
321. C7H15(68) + HO2(18) ⇔ O2(9) + C7H16(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+2.3+3.6+4.3
Arrhenius(A=(3.06232e-06,'m^3/(mol*s)'), n=3.29519, Ea=(39.1374,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -52.00
S298 (cal/mol*K) = -10.54
G298 (kcal/mol) = -48.86
! Template reaction: H_Abstraction ! Flux pairs: HO2(18), O2(9); C7H15(68), C7H16(10); ! Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] ! Euclidian distance = 2.0 ! family: H_Abstraction C7H15(68)+HO2(18)=O2(9)+C7H16(10) 3.062323e+00 3.295 9.354
539. C7H10(157) + C7H15(68) ⇔ C7H16(10) + C7H9(44) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.2+5.0+5.6
Arrhenius(A=(0.00244,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCd;C_rad/H2/Cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -25.10
S298 (cal/mol*K) = -8.84
G298 (kcal/mol) = -22.46
! Template reaction: H_Abstraction ! Flux pairs: C7H10(157), C7H9(44); C7H15(68), C7H16(10); ! Estimated using an average for rate rule [C/H2/CdCd;C_rad/H2/Cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+C7H15(68)=C7H16(10)+C7H9(44) 2.440000e-03 4.340 1.000
547. C7H10(1) + C7H15(68) ⇔ C7H16(10) + C7H9(44) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.8+4.8+5.5
Arrhenius(A=(3.612e-09,'m^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -23.14
S298 (cal/mol*K) = 11.02
G298 (kcal/mol) = -26.42
! Template reaction: H_Abstraction ! Flux pairs: C7H10(1), C7H9(44); C7H15(68), C7H16(10); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+C7H15(68)=C7H16(10)+C7H9(44) 3.612000e-03 4.340 3.500
699. C7H16(10) + OH(13) ⇔ H2O(15) + C7H15(68) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.9+7.2
Arrhenius(A=(18800,'cm^3/(mol*s)'), n=2.67, Ea=(-4.20074,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\OneNonDe;O_pri_rad] for rate rule [C/H3/Cs\H2\Cs;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.70
S298 (cal/mol*K) = 5.99
G298 (kcal/mol) = -19.49
! Template reaction: H_Abstraction ! Flux pairs: OH(13), H2O(15); C7H16(10), C7H15(68); ! Estimated using template [C/H3/Cs\OneNonDe;O_pri_rad] for rate rule [C/H3/Cs\H2\Cs;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction C7H16(10)+OH(13)=H2O(15)+C7H15(68) 1.880000e+04 2.670 -1.004
747. C7H15(68) + H2O2(19) ⇔ C7H16(10) + HO2(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.0+4.7+5.1
Arrhenius(A=(1.7739e-06,'m^3/(mol*s)'), n=3.32833, Ea=(4.78371,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -13.47
S298 (cal/mol*K) = -5.69
G298 (kcal/mol) = -11.77
! Template reaction: H_Abstraction ! Flux pairs: H2O2(19), HO2(18); C7H15(68), C7H16(10); ! Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H15(68)+H2O2(19)=C7H16(10)+HO2(18) 1.773899e+00 3.328 1.143
1165. C7H15(68) + C7H11(139) ⇔ C7H16(10) + C7H10(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -67.54
S298 (cal/mol*K) = -9.88
G298 (kcal/mol) = -64.60
! Template reaction: Disproportionation ! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H15(68)+C7H11(139)=C7H16(10)+C7H10(121) 2.900000e+12 0.000 0.000
1546. C7H15(68) + S(215) ⇔ C7H16(10) + S(158) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.2+4.9+5.4
Arrhenius(A=(6.3914e-10,'m^3/(mol*s)'), n=4.35167, Ea=(-7.26621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] Euclidian distance = 0 family: H_Abstraction Ea raised from -7.3 to -7.3 kJ/mol.""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -4.57
G298 (kcal/mol) = -11.54
! Template reaction: H_Abstraction ! Flux pairs: S(215), S(158); C7H15(68), C7H16(10); ! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -7.3 to -7.3 kJ/mol. C7H15(68)+S(215)=C7H16(10)+S(158) 6.391396e-04 4.352 -1.737
2266. C7H9(44) + C7H15(68) ⇔ C7H16(10) + C7H8(151) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -53.03
S298 (cal/mol*K) = -2.96
G298 (kcal/mol) = -52.15
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+C7H15(68)=C7H16(10)+C7H8(151) 5.800000e+12 0.000 0.000
3054. C7H15(68) + C5H8(433) ⇔ C7H16(10) + C5H7(239) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.1+4.2+5.0
Arrhenius(A=(1.34436e-10,'m^3/(mol*s)'), n=4.64875, Ea=(18.9431,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;C_rad/H2/Cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -21.10
S298 (cal/mol*K) = -5.54
G298 (kcal/mol) = -19.45
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(239); C7H15(68), C7H16(10); ! Estimated using an average for rate rule [C/H3/Cd;C_rad/H2/Cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C7H15(68)+C5H8(433)=C7H16(10)+C5H7(239) 1.344361e-04 4.649 4.527
7538. C7H16(10) + O(12) ⇔ OH(13) + C7H15(68) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.0+6.9+7.4
Arrhenius(A=(1940,'cm^3/(mol*s)'), n=3.23, Ea=(19.4974,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\OneNonDe;O_atom_triplet] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.66
S298 (cal/mol*K) = 10.23
G298 (kcal/mol) = -4.71
! Template reaction: H_Abstraction ! Flux pairs: O(12), OH(13); C7H16(10), C7H15(68); ! Estimated using template [C/H3/Cs\OneNonDe;O_atom_triplet] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction C7H16(10)+O(12)=OH(13)+C7H15(68) 1.940000e+03 3.230 4.660
8780. C7H15(68) + S(1089) ⇔ C7H16(10) + S(993) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.0+4.2+5.0
Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.245, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.51
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = -14.32
! Template reaction: H_Abstraction ! Flux pairs: S(1089), S(993); C7H15(68), C7H16(10); ! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] ! Euclidian distance = 1.0 ! family: H_Abstraction C7H15(68)+S(1089)=C7H16(10)+S(993) 6.500000e-03 4.245 7.200
11623. C7H15(68) + S(1089) ⇔ C7H16(10) + S(1071) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.7+4.0+4.8
Arrhenius(A=(5.08948e-09,'m^3/(mol*s)'), n=4.24, Ea=(33.7754,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC_5ring;C_rad/H2/Cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.70
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -4.73
! Template reaction: H_Abstraction ! Flux pairs: S(1089), S(1071); C7H15(68), C7H16(10); ! Estimated using an average for rate rule [C/H2/NonDeC_5ring;C_rad/H2/Cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H15(68)+S(1089)=C7H16(10)+S(1071) 5.089478e-03 4.240 8.073
17600. C7H15(68) + S(1279) ⇔ C7H16(10) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -57.09
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -56.43
! Template reaction: Disproportionation ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C7H15(68)+S(1279)=C7H16(10)+S(1330) 2.410000e+12 0.000 0.000
18589. C7H15(68) + S(993) ⇔ C7H16(10) + S(1081) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -59.28
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -56.88
! Template reaction: Disproportionation ! From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;C/H/NdNd_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C7H15(68)+S(993)=C7H16(10)+S(1081) 8.430000e+11 0.000 0.000
19176. O2(9) + C7H15(68) ⇔ S(1540) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.0+5.9+5.9
Arrhenius(A=(3.31799e+09,'m^3/(mol*s)'), n=-1.05294, Ea=(7.23436,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for O2_birad;C_rad/H2/Cs Exact match found for rate rule [C_rad/H2/Cs;O2_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -32.60
S298 (cal/mol*K) = -35.05
G298 (kcal/mol) = -22.15
! Template reaction: R_Recombination ! Flux pairs: C7H15(68), S(1540); O2(9), S(1540); ! From training reaction 1 used for O2_birad;C_rad/H2/Cs ! Exact match found for rate rule [C_rad/H2/Cs;O2_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+C7H15(68)=S(1540) 3.317987e+15 -1.053 1.729
292. H(11) + C7H15(67) ⇔ C7H16(10) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;H_rad] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -33.90
G298 (kcal/mol) = -88.35
! Template reaction: R_Recombination ! Flux pairs: C7H15(67), C7H16(10); H(11), C7H16(10); ! From training reaction 59 used for H_rad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;H_rad] ! Euclidian distance = 0 ! family: R_Recombination H(11)+C7H15(67)=C7H16(10) 2.000000e+13 0.000 0.000
310. C7H15(67) + C7H11(70) ⇔ C7H10(1) + C7H16(10) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -55.22
S298 (cal/mol*K) = -24.38
G298 (kcal/mol) = -47.96
! Template reaction: Disproportionation ! Flux pairs: C7H15(67), C7H16(10); C7H11(70), C7H10(1); ! Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H15(67)+C7H11(70)=C7H10(1)+C7H16(10) 2.052000e+14 -0.350 0.000
320. C7H15(67) + HO2(18) ⇔ O2(9) + C7H16(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.5+3.6+4.3
Arrhenius(A=(2.75906e-08,'m^3/(mol*s)'), n=3.80154, Ea=(26.4597,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -49.35
S298 (cal/mol*K) = -12.26
G298 (kcal/mol) = -45.69
! Template reaction: H_Abstraction ! Flux pairs: HO2(18), O2(9); C7H15(67), C7H16(10); ! Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction C7H15(67)+HO2(18)=O2(9)+C7H16(10) 2.759059e-02 3.802 6.324
538. C7H10(157) + C7H15(67) ⇔ C7H16(10) + C7H9(44) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.5+3.6+4.4
Arrhenius(A=(8.3552e-10,'m^3/(mol*s)'), n=4.26, Ea=(23.5141,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCd;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.45
S298 (cal/mol*K) = -10.56
G298 (kcal/mol) = -19.30
! Template reaction: H_Abstraction ! Flux pairs: C7H10(157), C7H9(44); C7H15(67), C7H16(10); ! Estimated using an average for rate rule [C/H2/CdCd;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+C7H15(67)=C7H16(10)+C7H9(44) 8.355201e-04 4.260 5.620
546. C7H10(1) + C7H15(67) ⇔ C7H16(10) + C7H9(44) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.9+4.9+5.5
Arrhenius(A=(3.412e-09,'m^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.49
S298 (cal/mol*K) = 9.30
G298 (kcal/mol) = -23.26
! Template reaction: H_Abstraction ! Flux pairs: C7H10(1), C7H9(44); C7H15(67), C7H16(10); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+C7H15(67)=C7H16(10)+C7H9(44) 3.412000e-03 4.340 3.100
698. C7H16(10) + OH(13) ⇔ H2O(15) + C7H15(67) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.2+5.8+6.2
Arrhenius(A=(91.1707,'m^3/(mol*s)'), n=1.44375, Ea=(21.502,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;O_pri_rad] + [C/H2/NonDeC;O_rad] for rate rule [C/H2/NonDeC;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 7.71
G298 (kcal/mol) = -22.65
! Template reaction: H_Abstraction ! Flux pairs: OH(13), H2O(15); C7H16(10), C7H15(67); ! Estimated using average of templates [C_sec;O_pri_rad] + [C/H2/NonDeC;O_rad] for rate rule [C/H2/NonDeC;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H16(10)+OH(13)=H2O(15)+C7H15(67) 9.117067e+07 1.444 5.139
746. C7H15(67) + H2O2(19) ⇔ C7H16(10) + HO2(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.6+4.4+4.9
Arrhenius(A=(2.1011e-09,'m^3/(mol*s)'), n=4.1328, Ea=(2.26773,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -7.41
G298 (kcal/mol) = -8.61
! Template reaction: H_Abstraction ! Flux pairs: H2O2(19), HO2(18); C7H15(67), C7H16(10); ! Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H15(67)+H2O2(19)=C7H16(10)+HO2(18) 2.101105e-03 4.133 0.542
1147. C7H15(67) + C7H11(139) ⇔ C7H16(10) + C7H10(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.89
S298 (cal/mol*K) = -11.59
G298 (kcal/mol) = -61.44
! Template reaction: Disproportionation ! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H15(67)+C7H11(139)=C7H16(10)+C7H10(121) 1.026000e+14 -0.350 0.000
1545. C7H15(67) + S(215) ⇔ C7H16(10) + S(158) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.1+4.8+5.3
Arrhenius(A=(6.64811e-12,'m^3/(mol*s)'), n=4.90568, Ea=(-10.3073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -6.29
G298 (kcal/mol) = -8.38
! Template reaction: H_Abstraction ! Flux pairs: S(215), S(158); C7H15(67), C7H16(10); ! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction C7H15(67)+S(215)=C7H16(10)+S(158) 6.648107e-06 4.906 -2.464
2257. C7H9(44) + C7H15(67) ⇔ C7H16(10) + C7H8(151) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -50.38
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -48.99
! Template reaction: Disproportionation ! Flux pairs: C7H15(67), C7H16(10); C7H9(44), C7H8(151); ! Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+C7H15(67)=C7H16(10)+C7H8(151) 2.052000e+14 -0.350 0.000
3053. C7H15(67) + C5H8(433) ⇔ C7H16(10) + C5H7(239) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.3+3.6+4.3
Arrhenius(A=(9.78193e-10,'m^3/(mol*s)'), n=4.26, Ea=(27.7818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -18.45
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = -16.29
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(239); C7H15(67), C7H16(10); ! Estimated using an average for rate rule [C/H3/Cd;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C7H15(67)+C5H8(433)=C7H16(10)+C5H7(239) 9.781927e-04 4.260 6.640
7537. C7H16(10) + O(12) ⇔ OH(13) + C7H15(67) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.8+5.4+6.3
Arrhenius(A=(0.00221869,'m^3/(mol*s)'), n=3.19, Ea=(59.0662,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 11.95
G298 (kcal/mol) = -7.87
! Template reaction: H_Abstraction ! Flux pairs: O(12), OH(13); C7H16(10), C7H15(67); ! Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H16(10)+O(12)=OH(13)+C7H15(67) 2.218692e+03 3.190 14.117
8779. C7H15(67) + S(1089) ⇔ C7H16(10) + S(993) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.4+4.4+5.0
Arrhenius(A=(6.18902e-07,'m^3/(mol*s)'), n=3.52664, Ea=(18.2935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.86
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -11.16
! Template reaction: H_Abstraction ! Flux pairs: S(1089), S(993); C7H15(67), C7H16(10); ! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction C7H15(67)+S(1089)=C7H16(10)+S(993) 6.189024e-01 3.527 4.372
11622. C7H15(67) + S(1089) ⇔ C7H16(10) + S(1071) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.9+4.2+5.0
Arrhenius(A=(7.65801e-09,'m^3/(mol*s)'), n=4.24, Ea=(33.1582,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC_5ring;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.05
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = -1.57
! Template reaction: H_Abstraction ! Flux pairs: S(1089), S(1071); C7H15(67), C7H16(10); ! Estimated using an average for rate rule [C/H2/NonDeC_5ring;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H15(67)+S(1089)=C7H16(10)+S(1071) 7.658007e-03 4.240 7.925
17588. C7H15(67) + S(1279) ⇔ C7H16(10) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -54.44
S298 (cal/mol*K) = -3.91
G298 (kcal/mol) = -53.27
! Template reaction: Disproportionation ! Flux pairs: C7H15(67), C7H16(10); S(1279), S(1330); ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C7H15(67)+S(1279)=C7H16(10)+S(1330) 2.350000e+12 0.000 0.000
18577. C7H15(67) + S(993) ⇔ C7H16(10) + S(1081) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -56.63
S298 (cal/mol*K) = -9.76
G298 (kcal/mol) = -53.72
! Template reaction: Disproportionation ! From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C7H15(67)+S(993)=C7H16(10)+S(1081) 2.560000e+13 -0.350 0.000
19149. C7H15(68) ⇔ C7H15(67) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+7.2+8.2+8.8
Arrhenius(A=(25800,'s^-1'), n=1.67, Ea=(10.2,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 114 CCCCCC[CH2]-1 <=> C[CH]CCCCC in intra_H_migration/training This reaction matched rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] family: intra_H_migration""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = 1.71
G298 (kcal/mol) = -3.16
! Template reaction: intra_H_migration ! Flux pairs: C7H15(68), C7H15(67); ! Matched reaction 114 CCCCCC[CH2]-1 <=> C[CH]CCCCC in intra_H_migration/training ! This reaction matched rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] ! family: intra_H_migration C7H15(68)=C7H15(67) 2.580000e+04 1.670 10.200 DUPLICATE
19153. C7H15(68) ⇔ C7H15(67) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+7.2+8.2+8.8
Arrhenius(A=(25800,'s^-1'), n=1.67, Ea=(10.2,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 114 CCCCCC[CH2]-1 <=> C[CH]CCCCC in intra_H_migration/training This reaction matched rate rule [R6H_SSSSS;C_rad_out_2H;Cs_H_out_H/NonDeC] family: intra_H_migration""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = 1.71
G298 (kcal/mol) = -3.16
! Template reaction: intra_H_migration ! Flux pairs: C7H15(68), C7H15(67); ! Matched reaction 114 CCCCCC[CH2]-1 <=> C[CH]CCCCC in intra_H_migration/training ! This reaction matched rate rule [R6H_SSSSS;C_rad_out_2H;Cs_H_out_H/NonDeC] ! family: intra_H_migration C7H15(68)=C7H15(67) 2.580000e+04 1.670 10.200 DUPLICATE
19216. C7H16(10) + C7H15(68) ⇔ C7H16(10) + C7H15(67) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.9+4.2+5.0
Arrhenius(A=(4.32773e-09,'m^3/(mol*s)'), n=4.29, Ea=(31.5317,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = 1.71
G298 (kcal/mol) = -3.16
! Template reaction: H_Abstraction ! Flux pairs: C7H15(68), C7H16(10); C7H16(10), C7H15(67); ! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H16(10)+C7H15(68)=C7H16(10)+C7H15(67) 4.327734e-03 4.290 7.536
20381. C7H15(68) ⇔ C7H15(67) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+7.2+8.2+8.8
Arrhenius(A=(25800,'s^-1'), n=1.67, Ea=(10.2,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 114 CCCCCC[CH2]-1 <=> C[CH]CCCCC in intra_H_migration/training This reaction matched rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H] family: intra_H_migration""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = 1.71
G298 (kcal/mol) = -3.16
! Template reaction: intra_H_migration ! Flux pairs: C7H15(68), C7H15(67); ! Matched reaction 114 CCCCCC[CH2]-1 <=> C[CH]CCCCC in intra_H_migration/training ! This reaction matched rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H] ! family: intra_H_migration C7H15(68)=C7H15(67) 2.580000e+04 1.670 10.200 DUPLICATE
20384. C7H15(68) ⇔ C7H15(67) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+7.2+8.2+8.8
Arrhenius(A=(25800,'s^-1'), n=1.67, Ea=(10.2,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 114 CCCCCC[CH2]-1 <=> C[CH]CCCCC in intra_H_migration/training This reaction matched rate rule [R6H_SSSSS;C_rad_out_H/NonDeC;Cs_H_out_2H] family: intra_H_migration""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = 1.71
G298 (kcal/mol) = -3.16
! Template reaction: intra_H_migration ! Flux pairs: C7H15(68), C7H15(67); ! Matched reaction 114 CCCCCC[CH2]-1 <=> C[CH]CCCCC in intra_H_migration/training ! This reaction matched rate rule [R6H_SSSSS;C_rad_out_H/NonDeC;Cs_H_out_2H] ! family: intra_H_migration C7H15(68)=C7H15(67) 2.580000e+04 1.670 10.200 DUPLICATE
20470. O2(9) + C7H15(67) ⇔ S(1583) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.54e+12,'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 112 used for O2_birad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -33.02
S298 (cal/mol*K) = -38.02
G298 (kcal/mol) = -21.69
! Template reaction: R_Recombination ! Flux pairs: C7H15(67), S(1583); O2(9), S(1583); ! From training reaction 112 used for O2_birad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+C7H15(67)=S(1583) 7.540000e+12 0.000 0.000
20427. C7H15(67) + HO2(18) ⇔ S(1582) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.03e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 84 used for C_rad/H/NonDeC;O_rad/NonDe Exact match found for rate rule [C_rad/H/NonDeC;O_rad/NonDe] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -72.12
S298 (cal/mol*K) = -43.99
G298 (kcal/mol) = -59.01
! Template reaction: R_Recombination ! Flux pairs: C7H15(67), S(1582); HO2(18), S(1582); ! From training reaction 84 used for C_rad/H/NonDeC;O_rad/NonDe ! Exact match found for rate rule [C_rad/H/NonDeC;O_rad/NonDe] ! Euclidian distance = 0 ! family: R_Recombination C7H15(67)+HO2(18)=S(1582) 6.030000e+12 0.000 0.000
21444. O(12) + S(1582) ⇔ OH(13) + S(1583) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_sec;O_atom_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 5.66
G298 (kcal/mol) = -16.25
! Template reaction: H_Abstraction ! Flux pairs: S(1582), S(1583); O(12), OH(13); ! Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_sec;O_atom_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction O(12)+S(1582)=OH(13)+S(1583) 8.700000e+12 0.000 4.750
21453. OH(13) + S(1582) ⇔ H2O(15) + S(1583) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.1+6.1
Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.82841,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_sec;O_pri_rad] Euclidian distance = 1.0 family: H_Abstraction Ea raised from -1.8 to -1.8 kJ/mol.""")
H298 (kcal/mol) = -30.60
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -31.03
! Template reaction: H_Abstraction ! Flux pairs: S(1582), S(1583); OH(13), H2O(15); ! Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_sec;O_pri_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction ! Ea raised from -1.8 to -1.8 kJ/mol. OH(13)+S(1582)=H2O(15)+S(1583) 1.100000e+12 0.000 -0.437
21454. HO2(18) + S(1583) ⇔ O2(9) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.5+5.4+5.3
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-8.1588,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 244 used for Orad_O_H;OOC Exact match found for rate rule [Orad_O_H;OOC] Euclidian distance = 0 family: H_Abstraction Ea raised from -8.2 to -8.2 kJ/mol.""")
H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = -5.97
G298 (kcal/mol) = -37.32
! Template reaction: H_Abstraction ! Flux pairs: S(1583), S(1582); HO2(18), O2(9); ! From training reaction 244 used for Orad_O_H;OOC ! Exact match found for rate rule [Orad_O_H;OOC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -8.2 to -8.2 kJ/mol. HO2(18)+S(1583)=O2(9)+S(1582) 1.200000e+11 0.000 -1.950
21463. H2O2(19) + S(1583) ⇔ HO2(18) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.7+4.9+5.6
Arrhenius(A=(0.184,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 37 used for H2O2;OOC Exact match found for rate rule [H2O2;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.57
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -0.23
! Template reaction: H_Abstraction ! Flux pairs: S(1583), S(1582); H2O2(19), HO2(18); ! From training reaction 37 used for H2O2;OOC ! Exact match found for rate rule [H2O2;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(19)+S(1583)=HO2(18)+S(1582) 1.840000e-01 3.960 6.630
21479. C7H10(1) + S(1583) ⇔ C7H9(44) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.24
S298 (cal/mol*K) = 15.59
G298 (kcal/mol) = -14.89
! Template reaction: H_Abstraction ! Flux pairs: S(1583), S(1582); C7H10(1), C7H9(44); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(1583)=C7H9(44)+S(1582) 2.964000e-02 4.313 8.016
21492. C7H15(67) + S(1582) ⇔ C7H16(10) + S(1583) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -6.29
G298 (kcal/mol) = -8.38
! Template reaction: H_Abstraction ! Flux pairs: S(1582), S(1583); C7H15(67), C7H16(10); ! Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. C7H15(67)+S(1582)=C7H16(10)+S(1583) 2.510000e-11 6.770 -8.600
21493. C7H15(68) + S(1582) ⇔ C7H16(10) + S(1583) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -4.57
G298 (kcal/mol) = -11.54
! Template reaction: H_Abstraction ! Flux pairs: S(1582), S(1583); C7H15(68), C7H16(10); ! Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. C7H15(68)+S(1582)=C7H16(10)+S(1583) 2.510000e-11 6.770 -8.600
21505. C7H11(70) + S(1583) ⇔ C7H10(1) + S(1582) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -44.97
S298 (cal/mol*K) = -18.09
G298 (kcal/mol) = -39.58
! Template reaction: Disproportionation ! Flux pairs: C7H11(70), C7H10(1); S(1583), S(1582); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+S(1583)=C7H10(1)+S(1582) 9.640000e+13 0.000 0.000
21555. C7H9(44) + S(1583) ⇔ C7H8(151) + S(1582) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -40.13
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -40.61
! Template reaction: Disproportionation ! Flux pairs: C7H9(44), C7H8(151); S(1583), S(1582); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+S(1583)=C7H8(151)+S(1582) 9.640000e+13 0.000 0.000
21668. C7H10(157) + S(1583) ⇔ C7H9(44) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.20
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -10.93
! Template reaction: H_Abstraction ! Flux pairs: S(1583), S(1582); C7H10(157), C7H9(44); ! Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+S(1583)=C7H9(44)+S(1582) 1.482000e-02 4.313 8.016
21865. S(158) + S(1582) ⇔ S(215) + S(1583) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_sec;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(1582), S(1583); S(158), S(215); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_sec;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(158)+S(1582)=S(215)+S(1583) 9.200000e-02 3.960 6.630
21901. C5H8(433) + S(1583) ⇔ C5H7(239) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.1+4.6+5.5
Arrhenius(A=(1.73499e-09,'m^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -7.91
! Template reaction: H_Abstraction ! Flux pairs: S(1583), S(1582); C5H8(433), C5H7(239); ! Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C5H8(433)+S(1583)=C5H7(239)+S(1582) 1.734990e-03 4.650 9.780
21931. S(993) + S(1583) ⇔ S(1081) + S(1582) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.38
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -45.34
! Template reaction: Disproportionation ! Flux pairs: S(993), S(1081); S(1583), S(1582); ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(993)+S(1583)=S(1081)+S(1582) 1.210000e+13 0.000 0.000
21986. S(1089) + S(1583) ⇔ S(993) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.61
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -2.78
! Template reaction: H_Abstraction ! Flux pairs: S(1583), S(1582); S(1089), S(993); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1089)+S(1583)=S(993)+S(1582) 9.200000e-02 3.960 6.630
21989. S(1071) + S(1582) ⇔ S(1089) + S(1583) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -6.81
! Template reaction: H_Abstraction ! Flux pairs: S(1582), S(1583); S(1071), S(1089); ! Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(1071)+S(1582)=S(1089)+S(1583) 2.510000e-11 6.770 -8.600
22109. H(11) + S(1583) ⇔ S(1582) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.4+7.5
Arrhenius(A=(8.85448e+06,'m^3/(mol*s)'), n=0.215594, Ea=(6.38946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] Euclidian distance = 1.0 family: R_Recombination""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.61
G298 (kcal/mol) = -79.97
! Template reaction: R_Recombination ! Flux pairs: H(11), S(1582); S(1583), S(1582); ! Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] ! Euclidian distance = 1.0 ! family: R_Recombination H(11)+S(1583)=S(1582) 8.854475e+12 0.216 1.527
22279. C7H11(139) + S(1583) ⇔ C7H10(121) + S(1582) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.64
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -53.06
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(139)+S(1583)=C7H10(121)+S(1582) 4.820000e+13 0.000 0.000
22807. S(1279) + S(1583) ⇔ S(1330) + S(1582) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -44.19
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = -44.90
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1279)+S(1583)=S(1330)+S(1582) 1.210000e+13 0.000 0.000
19192. C7H15(68) + HO2(18) ⇔ S(1542) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.58895e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;O_rad/NonDe] + [C_rad/H2/Cs;O_rad] for rate rule [C_rad/H2/Cs;O_rad/NonDe] Euclidian distance = 2.0 family: R_Recombination""")
H298 (kcal/mol) = -71.69
S298 (cal/mol*K) = -41.02
G298 (kcal/mol) = -59.47
! Template reaction: R_Recombination ! Flux pairs: C7H15(68), S(1542); HO2(18), S(1542); ! Estimated using average of templates [Cs_rad;O_rad/NonDe] + [C_rad/H2/Cs;O_rad] for rate rule [C_rad/H2/Cs;O_rad/NonDe] ! Euclidian distance = 2.0 ! family: R_Recombination C7H15(68)+HO2(18)=S(1542) 2.588951e+13 0.000 0.000
20117. H2O2(19) + S(1540) ⇔ HO2(18) + S(1542) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.7+4.9+5.6
Arrhenius(A=(0.184,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 37 used for H2O2;OOC Exact match found for rate rule [H2O2;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.57
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -0.23
! Template reaction: H_Abstraction ! Flux pairs: S(1540), S(1542); H2O2(19), HO2(18); ! From training reaction 37 used for H2O2;OOC ! Exact match found for rate rule [H2O2;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(19)+S(1540)=HO2(18)+S(1542) 1.840000e-01 3.960 6.630
20128. C7H15(67) + S(1542) ⇔ C7H16(10) + S(1540) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -6.29
G298 (kcal/mol) = -8.38
! Template reaction: H_Abstraction ! Flux pairs: S(1542), S(1540); C7H15(67), C7H16(10); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. C7H15(67)+S(1542)=C7H16(10)+S(1540) 2.510000e-11 6.770 -8.600
20129. C7H15(68) + S(1542) ⇔ C7H16(10) + S(1540) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -4.57
G298 (kcal/mol) = -11.54
! Template reaction: H_Abstraction ! Flux pairs: S(1542), S(1540); C7H15(68), C7H16(10); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. C7H15(68)+S(1542)=C7H16(10)+S(1540) 2.510000e-11 6.770 -8.600
20228. C7H10(157) + S(1540) ⇔ C7H9(44) + S(1542) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.20
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -10.93
! Template reaction: H_Abstraction ! Flux pairs: S(1540), S(1542); C7H10(157), C7H9(44); ! Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+S(1540)=C7H9(44)+S(1542) 1.482000e-02 4.313 8.016
20372. C5H8(433) + S(1540) ⇔ C5H7(239) + S(1542) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.1+4.6+5.5
Arrhenius(A=(1.73499e-09,'m^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -7.91
! Template reaction: H_Abstraction ! Flux pairs: S(1540), S(1542); C5H8(433), C5H7(239); ! Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C5H8(433)+S(1540)=C5H7(239)+S(1542) 1.734990e-03 4.650 9.780
20401. O(12) + S(1542) ⇔ OH(13) + S(1540) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_pri;O_atom_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 5.66
G298 (kcal/mol) = -16.25
! Template reaction: H_Abstraction ! Flux pairs: S(1542), S(1540); O(12), OH(13); ! Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_pri;O_atom_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction O(12)+S(1542)=OH(13)+S(1540) 8.700000e+12 0.000 4.750
20410. OH(13) + S(1542) ⇔ H2O(15) + S(1540) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.1+6.1
Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.82841,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_pri;O_pri_rad] Euclidian distance = 1.0 family: H_Abstraction Ea raised from -1.8 to -1.8 kJ/mol.""")
H298 (kcal/mol) = -30.60
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -31.03
! Template reaction: H_Abstraction ! Flux pairs: S(1542), S(1540); OH(13), H2O(15); ! Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_pri;O_pri_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction ! Ea raised from -1.8 to -1.8 kJ/mol. OH(13)+S(1542)=H2O(15)+S(1540) 1.100000e+12 0.000 -0.437
20411. HO2(18) + S(1540) ⇔ O2(9) + S(1542) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.5+5.4+5.3
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-8.1588,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 244 used for Orad_O_H;OOC Exact match found for rate rule [Orad_O_H;OOC] Euclidian distance = 0 family: H_Abstraction Ea raised from -8.2 to -8.2 kJ/mol.""")
H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = -5.97
G298 (kcal/mol) = -37.32
! Template reaction: H_Abstraction ! Flux pairs: S(1540), S(1542); HO2(18), O2(9); ! From training reaction 244 used for Orad_O_H;OOC ! Exact match found for rate rule [Orad_O_H;OOC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -8.2 to -8.2 kJ/mol. HO2(18)+S(1540)=O2(9)+S(1542) 1.200000e+11 0.000 -1.950
20443. C7H10(1) + S(1540) ⇔ C7H9(44) + S(1542) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.24
S298 (cal/mol*K) = 15.59
G298 (kcal/mol) = -14.89
! Template reaction: H_Abstraction ! Flux pairs: S(1540), S(1542); C7H10(1), C7H9(44); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(1540)=C7H9(44)+S(1542) 2.964000e-02 4.313 8.016
20495. C7H11(70) + S(1540) ⇔ C7H10(1) + S(1542) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -44.97
S298 (cal/mol*K) = -18.09
G298 (kcal/mol) = -39.58
! Template reaction: Disproportionation ! Flux pairs: C7H11(70), C7H10(1); S(1540), S(1542); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+S(1540)=C7H10(1)+S(1542) 9.640000e+13 0.000 0.000
20545. C7H9(44) + S(1540) ⇔ C7H8(151) + S(1542) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -40.13
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -40.61
! Template reaction: Disproportionation ! Flux pairs: C7H9(44), C7H8(151); S(1540), S(1542); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+S(1540)=C7H8(151)+S(1542) 9.640000e+13 0.000 0.000
20970. S(158) + S(1542) ⇔ S(215) + S(1540) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(1542), S(1540); S(158), S(215); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(158)+S(1542)=S(215)+S(1540) 9.200000e-02 3.960 6.630
21056. S(993) + S(1540) ⇔ S(1081) + S(1542) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.38
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -45.34
! Template reaction: Disproportionation ! Flux pairs: S(993), S(1081); S(1540), S(1542); ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(993)+S(1540)=S(1081)+S(1542) 1.210000e+13 0.000 0.000
21204. S(1089) + S(1540) ⇔ S(993) + S(1542) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.61
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -2.78
! Template reaction: H_Abstraction ! Flux pairs: S(1540), S(1542); S(1089), S(993); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1089)+S(1540)=S(993)+S(1542) 9.200000e-02 3.960 6.630
21207. S(1071) + S(1542) ⇔ S(1089) + S(1540) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -6.81
! Template reaction: H_Abstraction ! Flux pairs: S(1542), S(1540); S(1071), S(1089); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(1071)+S(1542)=S(1089)+S(1540) 2.510000e-11 6.770 -8.600
22870. S(1583) + S(1542) ⇔ S(1540) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(1542), S(1540); S(1583), S(1582); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(1583)+S(1542)=S(1540)+S(1582) 9.200000e-02 3.960 6.630
22893. H(11) + S(1540) ⇔ S(1542) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.4+7.5
Arrhenius(A=(8.85448e+06,'m^3/(mol*s)'), n=0.215594, Ea=(6.38946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] Euclidian distance = 1.0 family: R_Recombination""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.61
G298 (kcal/mol) = -79.97
! Template reaction: R_Recombination ! Flux pairs: H(11), S(1542); S(1540), S(1542); ! Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] ! Euclidian distance = 1.0 ! family: R_Recombination H(11)+S(1540)=S(1542) 8.854475e+12 0.216 1.527
23031. C7H11(139) + S(1540) ⇔ C7H10(121) + S(1542) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.64
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -53.06
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(139)+S(1540)=C7H10(121)+S(1542) 4.820000e+13 0.000 0.000
23348. S(1279) + S(1540) ⇔ S(1330) + S(1542) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -44.19
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = -44.90
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1279)+S(1540)=S(1330)+S(1542) 1.210000e+13 0.000 0.000
4365. S(473) ⇔ S(656) Intra_2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+5.8+7.9+9.0
Arrhenius(A=(9.99996e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 2.0 family: Intra_2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 12.20
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = 13.22
! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: S(473), S(656); ! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_2+2_cycloaddition_Cd S(473)=S(656) 9.999960e+11 0.056 29.257
1428. S(158) ⇔ S(303) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+6.5+8.0+8.7
Arrhenius(A=(3.24e+06,'s^-1'), n=1.22, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 264 used for R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_H/NonDeC Exact match found for rate rule [R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = 10.25
S298 (cal/mol*K) = 4.68
G298 (kcal/mol) = 8.86
! Template reaction: intra_H_migration ! Flux pairs: S(158), S(303); ! From training reaction 264 used for R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_H/NonDeC ! Exact match found for rate rule [R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration S(158)=S(303) 3.240000e+06 1.220 16.600
5613. H(11) + S(303) ⇔ S(215) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;H_rad] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -32.29
G298 (kcal/mol) = -88.82
! Template reaction: R_Recombination ! Flux pairs: S(303), S(215); H(11), S(215); ! From training reaction 59 used for H_rad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;H_rad] ! Euclidian distance = 0 ! family: R_Recombination H(11)+S(303)=S(215) 2.000000e+13 0.000 0.000
5648. H2O2(19) + S(303) ⇔ HO2(18) + S(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.6+4.4+4.9
Arrhenius(A=(2.1011e-09,'m^3/(mol*s)'), n=4.1328, Ea=(2.26773,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -9.09
! Template reaction: H_Abstraction ! Flux pairs: H2O2(19), HO2(18); S(303), S(215); ! Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(19)+S(303)=HO2(18)+S(215) 2.101105e-03 4.133 0.542
5664. C7H11(70) + S(303) ⇔ C7H10(1) + S(215) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -55.22
S298 (cal/mol*K) = -22.77
G298 (kcal/mol) = -48.44
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+S(303)=C7H10(1)+S(215) 2.052000e+14 -0.350 0.000
5684. HO2(18) + S(303) ⇔ O2(9) + S(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.5+3.6+4.3
Arrhenius(A=(2.75906e-08,'m^3/(mol*s)'), n=3.80154, Ea=(26.4597,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -49.35
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = -46.17
! Template reaction: H_Abstraction ! Flux pairs: HO2(18), O2(9); S(303), S(215); ! Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(18)+S(303)=O2(9)+S(215) 2.759059e-02 3.802 6.324
5775. C7H10(157) + S(303) ⇔ C7H9(44) + S(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.5+3.6+4.4
Arrhenius(A=(8.3552e-10,'m^3/(mol*s)'), n=4.26, Ea=(23.5141,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCd;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.45
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -19.78
! Template reaction: H_Abstraction ! Flux pairs: C7H10(157), C7H9(44); S(303), S(215); ! Estimated using an average for rate rule [C/H2/CdCd;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+S(303)=C7H9(44)+S(215) 8.355201e-04 4.260 5.620
5790. C7H10(1) + S(303) ⇔ C7H9(44) + S(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.9+4.9+5.5
Arrhenius(A=(3.412e-09,'m^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.49
S298 (cal/mol*K) = 10.91
G298 (kcal/mol) = -23.74
! Template reaction: H_Abstraction ! Flux pairs: C7H10(1), C7H9(44); S(303), S(215); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(303)=C7H9(44)+S(215) 3.412000e-03 4.340 3.100
5860. C7H11(139) + S(303) ⇔ C7H10(121) + S(215) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.89
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -61.92
! Template reaction: Disproportionation ! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(139)+S(303)=C7H10(121)+S(215) 1.026000e+14 -0.350 0.000
5976. S(215) + S(303) ⇔ S(158) + S(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.1+4.8+5.3
Arrhenius(A=(6.64811e-12,'m^3/(mol*s)'), n=4.90568, Ea=(-10.3073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -8.86
! Template reaction: H_Abstraction ! Flux pairs: S(215), S(158); S(303), S(215); ! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction S(215)+S(303)=S(158)+S(215) 6.648107e-06 4.906 -2.464
6049. C7H9(44) + S(303) ⇔ C7H8(151) + S(215) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -50.38
S298 (cal/mol*K) = -3.07
G298 (kcal/mol) = -49.47
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+S(303)=C7H8(151)+S(215) 2.052000e+14 -0.350 0.000
6131. C5H8(433) + S(303) ⇔ C5H7(239) + S(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.3+3.6+4.3
Arrhenius(A=(9.78193e-10,'m^3/(mol*s)'), n=4.26, Ea=(27.7818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -18.45
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -16.77
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(239); S(303), S(215); ! Estimated using an average for rate rule [C/H3/Cd;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C5H8(433)+S(303)=C5H7(239)+S(215) 9.781927e-04 4.260 6.640
7583. OH(13) + S(215) ⇔ H2O(15) + S(303) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.9+5.5+5.9
Arrhenius(A=(45.5853,'m^3/(mol*s)'), n=1.44375, Ea=(21.502,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;O_pri_rad] + [C/H2/NonDeC;O_rad] for rate rule [C/H2/NonDeC;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 6.10
G298 (kcal/mol) = -22.17
! Template reaction: H_Abstraction ! Flux pairs: OH(13), H2O(15); S(215), S(303); ! Estimated using average of templates [C_sec;O_pri_rad] + [C/H2/NonDeC;O_rad] for rate rule [C/H2/NonDeC;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(13)+S(215)=H2O(15)+S(303) 4.558533e+07 1.444 5.139
9995. S(303) + S(1089) ⇔ S(993) + S(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.4+4.4+5.0
Arrhenius(A=(6.18902e-07,'m^3/(mol*s)'), n=3.52664, Ea=(18.2935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.86
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = -11.64
! Template reaction: H_Abstraction ! Flux pairs: S(1089), S(993); S(303), S(215); ! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(303)+S(1089)=S(993)+S(215) 6.189024e-01 3.527 4.372
12071. S(303) + S(1089) ⇔ S(215) + S(1071) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.9+4.2+5.0
Arrhenius(A=(7.65801e-09,'m^3/(mol*s)'), n=4.24, Ea=(33.1582,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC_5ring;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.05
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -2.05
! Template reaction: H_Abstraction ! Flux pairs: S(1089), S(1071); S(303), S(215); ! Estimated using an average for rate rule [C/H2/NonDeC_5ring;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction S(303)+S(1089)=S(215)+S(1071) 7.658007e-03 4.240 7.925
18140. S(1279) + S(303) ⇔ S(215) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -54.44
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -53.75
! Template reaction: Disproportionation ! Flux pairs: S(303), S(1330); S(1279), S(215); ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1279)+S(303)=S(215)+S(1330) 2.350000e+12 0.000 0.000
18944. S(993) + S(303) ⇔ S(1081) + S(215) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -56.63
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = -54.20
! Template reaction: Disproportionation ! From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(993)+S(303)=S(1081)+S(215) 2.560000e+13 -0.350 0.000
19761. C7H15(68) + S(215) ⇔ C7H16(10) + S(303) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.6+3.9+4.7
Arrhenius(A=(2.16387e-09,'m^3/(mol*s)'), n=4.29, Ea=(31.5317,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -2.68
! Template reaction: H_Abstraction ! Flux pairs: C7H15(68), C7H16(10); S(215), S(303); ! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H15(68)+S(215)=C7H16(10)+S(303) 2.163867e-03 4.290 7.536
20974. S(303) + S(1542) ⇔ S(215) + S(1540) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -8.86
! Template reaction: H_Abstraction ! Flux pairs: S(1542), S(1540); S(303), S(215); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(303)+S(1542)=S(215)+S(1540) 2.510000e-11 6.770 -8.600
20995. C7H16(10) + S(303) ⇔ C7H15(67) + S(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.9+4.2+5.0
Arrhenius(A=(5.1475e-09,'m^3/(mol*s)'), n=4.29, Ea=(32.2691,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -0.48
! Template reaction: H_Abstraction ! Flux pairs: C7H16(10), C7H15(67); S(303), S(215); ! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H16(10)+S(303)=C7H15(67)+S(215) 5.147495e-03 4.290 7.713
21869. S(303) + S(1582) ⇔ S(215) + S(1583) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -8.86
! Template reaction: H_Abstraction ! Flux pairs: S(1582), S(1583); S(303), S(215); ! Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(303)+S(1582)=S(215)+S(1583) 2.510000e-11 6.770 -8.600
23742. S(303) ⇔ S(1706) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+10.1+11.0+11.5
Arrhenius(A=(2.1e+12,'s^-1'), n=0.14, Ea=(50.0313,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs] Euclidian distance = 3.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 11.96
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = 12.26
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(303), S(1706); ! Estimated using template [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule ! [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs] ! Euclidian distance = 3.0 ! family: Intra_R_Add_Endocyclic S(303)=S(1706) 2.100000e+12 0.140 11.958
23747. S(303) ⇔ S(1710) 1,2_shiftC
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.4-1.1+3.5+5.8
Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HH)CJ;CsJ;C] for rate rule [cCs(-HH)CJ;CsJ-CsH;C] Euclidian distance = 1.0 family: 1,2_shiftC""")
H298 (kcal/mol) = -3.57
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = -4.09
! Template reaction: 1,2_shiftC ! Flux pairs: S(303), S(1710); ! Estimated using template [cCs(-HH)CJ;CsJ;C] for rate rule [cCs(-HH)CJ;CsJ-CsH;C] ! Euclidian distance = 1.0 ! family: 1,2_shiftC S(303)=S(1710) 3.530000e+06 1.730 58.700
23779. S(1710) ⇔ S(1706) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+8.5+9.6+10.2
Arrhenius(A=(1.76771e+11,'s^-1'), n=0.21, Ea=(65.1503,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R7_cyclic;doublebond_intra_pri;radadd_intra_cs2H] + [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_cs] for rate rule [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_cs2H] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic Ea raised from 65.0 to 65.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.53
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = 16.34
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(1710), S(1706); ! Estimated using average of templates [R7_cyclic;doublebond_intra_pri;radadd_intra_cs2H] + [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_cs] for ! rate rule [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_cs2H] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic ! Ea raised from 65.0 to 65.2 kJ/mol to match endothermicity of reaction. S(1710)=S(1706) 1.767710e+11 0.210 15.571
23807. S(1710) ⇔ OH(13) + S(1756) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.7+8.8+8.9
Arrhenius(A=(1.17e+09,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 25 used for R5OO_SSSS;C_pri_rad_intra;OOH Exact match found for rate rule [R5OO_SSSS;C_pri_rad_intra;OOH] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -31.91
S298 (cal/mol*K) = 25.01
G298 (kcal/mol) = -39.36
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(1710), S(1756); S(1710), OH(13); ! From training reaction 25 used for R5OO_SSSS;C_pri_rad_intra;OOH ! Exact match found for rate rule [R5OO_SSSS;C_pri_rad_intra;OOH] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(1710)=OH(13)+S(1756) 1.170000e+09 0.000 1.800
20116. O(12) + S(1562) ⇔ S(1540) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.7
Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(-2.91916,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -59.43
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -49.68
! Template reaction: Birad_R_Recombination ! Flux pairs: S(1562), S(1540); O(12), S(1540); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(12)+S(1562)=S(1540) 5.473844e+10 0.885 -0.698
22892. OH(13) + S(1562) ⇔ S(1542) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 103 used for O_pri_rad;O_rad/NonDe Exact match found for rate rule [O_pri_rad;O_rad/NonDe] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -44.87
S298 (cal/mol*K) = -38.39
G298 (kcal/mol) = -33.43
! Template reaction: R_Recombination ! Flux pairs: OH(13), S(1542); S(1562), S(1542); ! From training reaction 103 used for O_pri_rad;O_rad/NonDe ! Exact match found for rate rule [O_pri_rad;O_rad/NonDe] ! Euclidian distance = 0 ! family: R_Recombination OH(13)+S(1562)=S(1542) 2.000000e+13 0.000 0.000
24626. O(12) + C7H15(68) ⇔ S(1562) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.5-0.7+2.4+4.0
Arrhenius(A=(41578.4,'m^3/(mol*s)'), n=1.09561, Ea=(163.888,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cs;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -92.29
S298 (cal/mol*K) = -30.24
G298 (kcal/mol) = -83.27
! Template reaction: Birad_R_Recombination ! Flux pairs: C7H15(68), S(1562); O(12), S(1562); ! Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cs;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(12)+C7H15(68)=S(1562) 4.157836e+10 1.096 39.170
24607. S(1562) ⇔ S(1807) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+9.6+10.0+10.2
Arrhenius(A=(8e+10,'s^-1'), n=0, Ea=(25.7316,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(1000,'K'), comment="""Estimated using template [R5H_CCC;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5H_CCC;O_rad_out;Cs_H_out_H/(NonDeC/Cs)] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -7.41
S298 (cal/mol*K) = 3.99
G298 (kcal/mol) = -8.60
! Template reaction: intra_H_migration ! Flux pairs: S(1562), S(1807); ! Estimated using template [R5H_CCC;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5H_CCC;O_rad_out;Cs_H_out_H/(NonDeC/Cs)] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration S(1562)=S(1807) 8.000000e+10 0.000 6.150
24674. O2(9) + S(1807) ⇔ S(1849) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.54e+12,'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 112 used for O2_birad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -33.02
S298 (cal/mol*K) = -37.79
G298 (kcal/mol) = -21.76
! Template reaction: R_Recombination ! Flux pairs: S(1807), S(1849); O2(9), S(1849); ! From training reaction 112 used for O2_birad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(1807)=S(1849) 7.540000e+12 0.000 0.000
24678. S(1849) ⇔ S(1853) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+7.4+8.8+9.5
Arrhenius(A=(6.76e+10,'s^-1'), n=0.21, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 261 used for R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeC Exact match found for rate rule [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = 10.25
S298 (cal/mol*K) = 4.91
G298 (kcal/mol) = 8.79
! Template reaction: intra_H_migration ! Flux pairs: S(1849), S(1853); ! From training reaction 261 used for R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeC ! Exact match found for rate rule [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration S(1849)=S(1853) 6.760000e+10 0.210 18.500
25388. O2(9) + S(1853) ⇔ S(1909) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.54e+12,'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 112 used for O2_birad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -33.02
S298 (cal/mol*K) = -38.02
G298 (kcal/mol) = -21.69
! Template reaction: R_Recombination ! Flux pairs: S(1853), S(1909); O2(9), S(1909); ! From training reaction 112 used for O2_birad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(1853)=S(1909) 7.540000e+12 0.000 0.000
24681. S(1856) ⇔ S(1849) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+8.1+9.7+10.7
Arrhenius(A=(46.1,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;C_rad_out_1H;XH_out] for rate rule [R6H_SSSSS;C_rad_out_H/NonDeO;O_H_out] Euclidian distance = 1.41421356237 family: intra_H_migration""")
H298 (kcal/mol) = -7.19
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -6.98
! Template reaction: intra_H_migration ! Flux pairs: S(1856), S(1849); ! Estimated using template [R6H_SSSSS;C_rad_out_1H;XH_out] for rate rule [R6H_SSSSS;C_rad_out_H/NonDeO;O_H_out] ! Euclidian distance = 1.41421356237 ! family: intra_H_migration S(1856)=S(1849) 4.610000e+01 3.210 14.530
25292. S(1853) ⇔ S(1856) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+8.4+10.0+11.0
Arrhenius(A=(92.2,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R6H_SSSSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -3.06
S298 (cal/mol*K) = -4.21
G298 (kcal/mol) = -1.81
! Template reaction: intra_H_migration ! Flux pairs: S(1853), S(1856); ! Estimated using template [R6H_SSSSS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R6H_SSSSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration S(1853)=S(1856) 9.220000e+01 3.210 14.530
26375. H(11) + S(1947) ⇔ S(1856) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.9+6.8+7.3
Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2818 used for Od_CO-CsH;HJ Exact match found for rate rule [Od_CO-CsH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -26.79
S298 (cal/mol*K) = -22.50
G298 (kcal/mol) = -20.09
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(1947), S(1856); H(11), S(1856); ! From training reaction 2818 used for Od_CO-CsH;HJ ! Exact match found for rate rule [Od_CO-CsH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(11)+S(1947)=S(1856) 4.000000e+09 1.390 8.577
26443. HO2(18) + S(1856) ⇔ H2O2(19) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -60.84
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = -59.65
! Template reaction: Disproportionation ! Flux pairs: S(1856), S(1947); HO2(18), H2O2(19); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HO2(18)+S(1856)=H2O2(19)+S(1947) 1.210000e+13 0.000 0.000
26521. O2(9) + S(1856) ⇔ HO2(18) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 53 used for O2b;O_Csrad Exact match found for rate rule [O2b;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -22.31
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -22.56
! Template reaction: Disproportionation ! Flux pairs: S(1856), S(1947); O2(9), HO2(18); ! From training reaction 53 used for O2b;O_Csrad ! Exact match found for rate rule [O2b;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(9)+S(1856)=HO2(18)+S(1947) 1.144180e+13 0.000 0.000
26867. C5H7(239) + S(1856) ⇔ C5H8(433) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 59 used for C_rad/H2/Cd;O_Csrad Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -53.20
S298 (cal/mol*K) = -4.14
G298 (kcal/mol) = -51.97
! Template reaction: Disproportionation ! Flux pairs: S(1856), S(1947); C5H7(239), C5H8(433); ! From training reaction 59 used for C_rad/H2/Cd;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C5H7(239)+S(1856)=C5H8(433)+S(1947) 3.620000e+13 0.000 0.000
27664. S(1856) + S(1583) ⇔ S(1582) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -61.40
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -59.88
! Template reaction: Disproportionation ! Flux pairs: S(1856), S(1947); S(1583), S(1582); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1856)+S(1583)=S(1582)+S(1947) 1.210000e+13 0.000 0.000
27879. O(12) + S(1856) ⇔ OH(13) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.04e+13,'cm^3/(mol*s)','+|-',3.01e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 54 used for O_atom_triplet;O_Csrad Exact match found for rate rule [O_atom_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -75.97
S298 (cal/mol*K) = 0.55
G298 (kcal/mol) = -76.13
! Template reaction: Disproportionation ! Flux pairs: O(12), OH(13); S(1856), S(1947); ! From training reaction 54 used for O_atom_triplet;O_Csrad ! Exact match found for rate rule [O_atom_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation O(12)+S(1856)=OH(13)+S(1947) 9.040000e+13 0.000 0.000
27891. OH(13) + S(1856) ⇔ H2O(15) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -92.01
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = -90.91
! Template reaction: Disproportionation ! Flux pairs: OH(13), H2O(15); S(1856), S(1947); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(13)+S(1856)=H2O(15)+S(1947) 2.410000e+13 0.000 0.000
27908. C7H9(44) + S(1856) ⇔ C7H10(1) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.6781e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -51.16
S298 (cal/mol*K) = -20.70
G298 (kcal/mol) = -45.00
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(44)+S(1856)=C7H10(1)+S(1947) 2.678096e+12 0.000 -0.275
27940. C7H15(67) + S(1856) ⇔ C7H16(10) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -71.65
S298 (cal/mol*K) = -11.40
G298 (kcal/mol) = -68.26
! Template reaction: Disproportionation ! Flux pairs: C7H15(67), C7H16(10); S(1856), S(1947); ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C7H15(67)+S(1856)=C7H16(10)+S(1947) 2.350000e+12 0.000 0.000
27946. C7H15(68) + S(1856) ⇔ C7H16(10) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -74.30
S298 (cal/mol*K) = -9.68
G298 (kcal/mol) = -71.42
! Template reaction: Disproportionation ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C7H15(68)+S(1856)=C7H16(10)+S(1947) 2.410000e+12 0.000 0.000
28229. C7H9(44) + S(1856) ⇔ C7H10(157) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/TwoDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -49.20
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -48.95
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/TwoDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation C7H9(44)+S(1856)=C7H10(157)+S(1947) 2.350000e+12 0.000 0.000
28503. S(303) + S(1856) ⇔ S(215) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -71.65
S298 (cal/mol*K) = -9.79
G298 (kcal/mol) = -68.74
! Template reaction: Disproportionation ! Flux pairs: S(303), S(1947); S(1856), S(215); ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(303)+S(1856)=S(215)+S(1947) 2.350000e+12 0.000 0.000
28517. S(158) + S(1856) ⇔ S(215) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -61.40
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -59.88
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(158)+S(1856)=S(215)+S(1947) 1.210000e+13 0.000 0.000
28841. S(1071) + S(1856) ⇔ S(1089) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -69.60
S298 (cal/mol*K) = -9.79
G298 (kcal/mol) = -66.69
! Template reaction: Disproportionation ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1071)+S(1856)=S(1089)+S(1947) 2.350000e+12 0.000 0.000
28847. S(993) + S(1856) ⇔ S(1089) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -58.79
S298 (cal/mol*K) = -5.68
G298 (kcal/mol) = -57.10
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(993)+S(1856)=S(1089)+S(1947) 1.707659e+13 0.000 0.000
29076. S(1856) + S(1540) ⇔ S(1542) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -61.40
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -59.88
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1856)+S(1540)=S(1542)+S(1947) 1.210000e+13 0.000 0.000
1784. S(159) ⇔ S(348) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+5.6+7.0+7.7
Arrhenius(A=(6.24e+09,'s^-1'), n=0, Ea=(79.7052,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6H;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R6H_RSSMS;O_rad_out;Cs_H_out_H/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: intra_H_migration""")
H298 (kcal/mol) = -18.63
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -17.80
! Template reaction: intra_H_migration ! Flux pairs: S(159), S(348); ! Estimated using template [R6H;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R6H_RSSMS;O_rad_out;Cs_H_out_H/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: intra_H_migration S(159)=S(348) 6.240000e+09 0.000 19.050
2347. C7H8(151) + HO2(18) ⇔ S(348) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.2+6.7+7.1
Arrhenius(A=(0.676919,'m^3/(mol*s)'), n=2.24862, Ea=(7.77083,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;OJ-O2s] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -29.48
S298 (cal/mol*K) = -37.98
G298 (kcal/mol) = -18.16
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HO2(18), S(348); C7H8(151), S(348); ! Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;OJ-O2s] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond C7H8(151)+HO2(18)=S(348) 6.769189e+05 2.249 1.857
29185. H(11) + S(349) ⇔ S(348) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.4+7.5
Arrhenius(A=(8.85448e+06,'m^3/(mol*s)'), n=0.215594, Ea=(6.38946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] Euclidian distance = 1.0 family: R_Recombination""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.61
G298 (kcal/mol) = -79.97
! Template reaction: R_Recombination ! Flux pairs: H(11), S(348); S(349), S(348); ! Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] ! Euclidian distance = 1.0 ! family: R_Recombination H(11)+S(349)=S(348) 8.854475e+12 0.216 1.527
29215. HO2(18) + S(349) ⇔ O2(9) + S(348) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.5+5.4+5.3
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-8.1588,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 244 used for Orad_O_H;OOC Exact match found for rate rule [Orad_O_H;OOC] Euclidian distance = 0 family: H_Abstraction Ea raised from -8.2 to -8.2 kJ/mol.""")
H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = -5.97
G298 (kcal/mol) = -37.32
! Template reaction: H_Abstraction ! Flux pairs: HO2(18), O2(9); S(349), S(348); ! From training reaction 244 used for Orad_O_H;OOC ! Exact match found for rate rule [Orad_O_H;OOC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -8.2 to -8.2 kJ/mol. HO2(18)+S(349)=O2(9)+S(348) 1.200000e+11 0.000 -1.950
29293. C7H11(139) + S(349) ⇔ C7H10(121) + S(348) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.64
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -53.06
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(139)+S(349)=C7H10(121)+S(348) 4.820000e+13 0.000 0.000
29219. O2(9) + S(348) ⇔ S(2025) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.8+7.9+7.9
Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -3.17
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = 6.08
! Template reaction: R_Recombination ! Flux pairs: S(348), S(2025); O2(9), S(2025); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(348)=S(2025) 5.429276e+13 0.108 1.378
29221. O2(9) + S(348) ⇔ S(2026) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.8+7.9+7.9
Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = -30.74
G298 (kcal/mol) = 4.85
! Template reaction: R_Recombination ! Flux pairs: S(348), S(2026); O2(9), S(2026); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(348)=S(2026) 5.429276e+13 0.108 1.378
29355. HO2(18) + S(349) ⇔ S(2025) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.2+7.2
Arrhenius(A=(1.27942e+07,'m^3/(mol*s)'), n=0.0538607, Ea=(2.88191,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H/CdCs] + [O_rad/NonDe;C_sec_rad] for rate rule [O_rad/NonDe;C_rad/H/CdCs] Euclidian distance = 3.0 family: R_Recombination""")
H298 (kcal/mol) = -42.26
S298 (cal/mol*K) = -36.99
G298 (kcal/mol) = -31.24
! Template reaction: R_Recombination ! Flux pairs: HO2(18), S(2025); S(349), S(2025); ! Estimated using average of templates [Y_rad;C_rad/H/CdCs] + [O_rad/NonDe;C_sec_rad] for rate rule [O_rad/NonDe;C_rad/H/CdCs] ! Euclidian distance = 3.0 ! family: R_Recombination HO2(18)+S(349)=S(2025) 1.279424e+13 0.054 0.689
29425. HO2(18) + S(348) ⇔ H2O2(19) + S(349) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 0.57
S298 (cal/mol*K) = 1.12
G298 (kcal/mol) = 0.23
! Template reaction: H_Abstraction ! Flux pairs: HO2(18), H2O2(19); S(348), S(349); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction HO2(18)+S(348)=H2O2(19)+S(349) 4.100000e+04 2.500 10.206
29471. C7H11(70) + S(349) ⇔ C7H10(1) + S(348) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -44.97
S298 (cal/mol*K) = -18.09
G298 (kcal/mol) = -39.58
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+S(349)=C7H10(1)+S(348) 9.640000e+13 0.000 0.000
29691. C7H9(44) + S(349) ⇔ C7H8(151) + S(348) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -40.13
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -40.61
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+S(349)=C7H8(151)+S(348) 9.640000e+13 0.000 0.000
29801. S(349) + C5H8(433) ⇔ C5H7(239) + S(348) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.1+4.6+5.5
Arrhenius(A=(1.73499e-09,'m^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -7.91
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(239); S(349), S(348); ! Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction S(349)+C5H8(433)=C5H7(239)+S(348) 1.734990e-03 4.650 9.780
30208. S(1279) + S(349) ⇔ S(348) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -44.19
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = -44.90
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1279)+S(349)=S(348)+S(1330) 1.210000e+13 0.000 0.000
30285. S(349) + S(993) ⇔ S(1081) + S(348) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.38
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -45.34
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(349)+S(993)=S(1081)+S(348) 1.210000e+13 0.000 0.000
30352. S(349) + S(1542) ⇔ S(348) + S(1540) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Template reaction: H_Abstraction ! Flux pairs: S(1542), S(1540); S(349), S(348); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(349)+S(1542)=S(348)+S(1540) 9.200000e-02 3.960 6.630
30409. S(348) + S(1583) ⇔ S(349) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;OOC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(1583), S(1582); S(348), S(349); ! Estimated using an average for rate rule [O/H/NonDeO;OOC] ! Euclidian distance = 0 ! family: H_Abstraction S(348)+S(1583)=S(349)+S(1582) 9.200000e-02 3.960 6.630
30774. S(349) + S(1856) ⇔ S(348) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -61.40
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -59.88
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(349)+S(1856)=S(348)+S(1947) 1.210000e+13 0.000 0.000
6313. S(349) ⇔ O(12) + C7H8O(807) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+5.9+8.4+9.6
Arrhenius(A=(3.27e+09,'s^-1'), n=1.06, Ea=(129.704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2OO_S;C_sec_rad_intra;OOJ] for rate rule [R2OO_S;C_rad/H/OneDe_intra;OOJ] Euclidian distance = 1.0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = 27.27
S298 (cal/mol*K) = 26.51
G298 (kcal/mol) = 19.37
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(349), C7H8O(807); S(349), O(12); ! Estimated using template [R2OO_S;C_sec_rad_intra;OOJ] for rate rule [R2OO_S;C_rad/H/OneDe_intra;OOJ] ! Euclidian distance = 1.0 ! family: Cyclic_Ether_Formation S(349)=O(12)+C7H8O(807) 3.270000e+09 1.060 31.000
29196. S(348) ⇔ OH(13) + C7H8O(807) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+9.4+10.3+10.8
Arrhenius(A=(1.38e+12,'s^-1','*|/',1.2), n=0, Ea=(53.1774,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2OO_S;C_sec_rad_intra;OOH] for rate rule [R2OO_S;C_rad/H/OneDe_intra;OOH] Euclidian distance = 1.0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = 12.71
S298 (cal/mol*K) = 32.17
G298 (kcal/mol) = 3.12
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(348), C7H8O(807); S(348), OH(13); ! Estimated using template [R2OO_S;C_sec_rad_intra;OOH] for rate rule [R2OO_S;C_rad/H/OneDe_intra;OOH] ! Euclidian distance = 1.0 ! family: Cyclic_Ether_Formation S(348)=OH(13)+C7H8O(807) 1.380000e+12 0.000 12.710
6488. C5H8(433) ⇔ C5H8(881) Intra_2+2_cycloaddition_Cd
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+5.5+7.6+8.7
Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] Euclidian distance = 1.41421356237 family: Intra_2+2_cycloaddition_Cd""")
H298 (kcal/mol) = 12.37
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = 13.69
! Template reaction: Intra_2+2_cycloaddition_Cd ! Flux pairs: C5H8(433), C5H8(881); ! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2] ! Euclidian distance = 1.41421356237 ! family: Intra_2+2_cycloaddition_Cd C5H8(433)=C5H8(881) 4.999980e+11 0.056 29.257
21422. S(1589) ⇔ S(1583) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+8.1+9.7+10.7
Arrhenius(A=(46.1,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;C_rad_out_H/NonDeC;XH_out] for rate rule [R6H_SSSSS;C_rad_out_H/NonDeC;O_H_out] Euclidian distance = 1.0 family: intra_H_migration""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -8.86
! Template reaction: intra_H_migration ! Flux pairs: S(1589), S(1583); ! Estimated using template [R6H_SSSSS;C_rad_out_H/NonDeC;XH_out] for rate rule [R6H_SSSSS;C_rad_out_H/NonDeC;O_H_out] ! Euclidian distance = 1.0 ! family: intra_H_migration S(1589)=S(1583) 4.610000e+01 3.210 14.530
22117. H(11) + S(1589) ⇔ S(1582) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;H_rad] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -32.29
G298 (kcal/mol) = -88.82
! Template reaction: R_Recombination ! Flux pairs: S(1589), S(1582); H(11), S(1582); ! From training reaction 59 used for H_rad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;H_rad] ! Euclidian distance = 0 ! family: R_Recombination H(11)+S(1589)=S(1582) 2.000000e+13 0.000 0.000
22128. OH(13) + S(1582) ⇔ H2O(15) + S(1589) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.9+5.5+5.9
Arrhenius(A=(45.5853,'m^3/(mol*s)'), n=1.44375, Ea=(21.502,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec;O_pri_rad] + [C/H2/NonDeC;O_rad] for rate rule [C/H2/NonDeC;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 6.10
G298 (kcal/mol) = -22.17
! Template reaction: H_Abstraction ! Flux pairs: OH(13), H2O(15); S(1582), S(1589); ! Estimated using average of templates [C_sec;O_pri_rad] + [C/H2/NonDeC;O_rad] for rate rule [C/H2/NonDeC;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(13)+S(1582)=H2O(15)+S(1589) 4.558533e+07 1.444 5.139
22135. H2O2(19) + S(1589) ⇔ HO2(18) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.6+4.4+4.9
Arrhenius(A=(2.1011e-09,'m^3/(mol*s)'), n=4.1328, Ea=(2.26773,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -9.09
! Template reaction: H_Abstraction ! Flux pairs: H2O2(19), HO2(18); S(1589), S(1582); ! Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(19)+S(1589)=HO2(18)+S(1582) 2.101105e-03 4.133 0.542
22142. C7H11(70) + S(1589) ⇔ C7H10(1) + S(1582) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -55.22
S298 (cal/mol*K) = -22.77
G298 (kcal/mol) = -48.44
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+S(1589)=C7H10(1)+S(1582) 2.052000e+14 -0.350 0.000
22157. HO2(18) + S(1589) ⇔ O2(9) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.5+3.6+4.3
Arrhenius(A=(2.75906e-08,'m^3/(mol*s)'), n=3.80154, Ea=(26.4597,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -49.35
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = -46.17
! Template reaction: H_Abstraction ! Flux pairs: HO2(18), O2(9); S(1589), S(1582); ! Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(18)+S(1589)=O2(9)+S(1582) 2.759059e-02 3.802 6.324
22212. C7H10(157) + S(1589) ⇔ C7H9(44) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.5+3.6+4.4
Arrhenius(A=(8.3552e-10,'m^3/(mol*s)'), n=4.26, Ea=(23.5141,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCd;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.45
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -19.78
! Template reaction: H_Abstraction ! Flux pairs: C7H10(157), C7H9(44); S(1589), S(1582); ! Estimated using an average for rate rule [C/H2/CdCd;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+S(1589)=C7H9(44)+S(1582) 8.355201e-04 4.260 5.620
22227. C7H10(1) + S(1589) ⇔ C7H9(44) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.9+4.9+5.5
Arrhenius(A=(3.412e-09,'m^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.49
S298 (cal/mol*K) = 10.91
G298 (kcal/mol) = -23.74
! Template reaction: H_Abstraction ! Flux pairs: C7H10(1), C7H9(44); S(1589), S(1582); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(1589)=C7H9(44)+S(1582) 3.412000e-03 4.340 3.100
22274. C7H11(139) + S(1589) ⇔ C7H10(121) + S(1582) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.89
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -61.92
! Template reaction: Disproportionation ! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(139)+S(1589)=C7H10(121)+S(1582) 1.026000e+14 -0.350 0.000
22358. S(215) + S(1589) ⇔ S(158) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.1+4.8+5.3
Arrhenius(A=(6.64811e-12,'m^3/(mol*s)'), n=4.90568, Ea=(-10.3073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -8.86
! Template reaction: H_Abstraction ! Flux pairs: S(215), S(158); S(1589), S(1582); ! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction S(215)+S(1589)=S(158)+S(1582) 6.648107e-06 4.906 -2.464
22381. C7H9(44) + S(1589) ⇔ C7H8(151) + S(1582) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -50.38
S298 (cal/mol*K) = -3.07
G298 (kcal/mol) = -49.47
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+S(1589)=C7H8(151)+S(1582) 2.052000e+14 -0.350 0.000
22444. C5H8(433) + S(1589) ⇔ C5H7(239) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.3+3.6+4.3
Arrhenius(A=(9.78193e-10,'m^3/(mol*s)'), n=4.26, Ea=(27.7818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -18.45
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -16.77
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(239); S(1589), S(1582); ! Estimated using an average for rate rule [C/H3/Cd;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C5H8(433)+S(1589)=C5H7(239)+S(1582) 9.781927e-04 4.260 6.640
22663. S(1089) + S(1589) ⇔ S(993) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.4+4.4+5.0
Arrhenius(A=(6.18902e-07,'m^3/(mol*s)'), n=3.52664, Ea=(18.2935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.86
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = -11.64
! Template reaction: H_Abstraction ! Flux pairs: S(1089), S(993); S(1589), S(1582); ! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1089)+S(1589)=S(993)+S(1582) 6.189024e-01 3.527 4.372
22802. S(1279) + S(1589) ⇔ S(1330) + S(1582) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -54.44
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -53.75
! Template reaction: Disproportionation ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1279)+S(1589)=S(1330)+S(1582) 2.350000e+12 0.000 0.000
22842. S(993) + S(1589) ⇔ S(1081) + S(1582) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -56.63
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = -54.20
! Template reaction: Disproportionation ! From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(993)+S(1589)=S(1081)+S(1582) 2.560000e+13 -0.350 0.000
22865. C7H15(68) + S(1582) ⇔ C7H16(10) + S(1589) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.6+3.9+4.7
Arrhenius(A=(2.16387e-09,'m^3/(mol*s)'), n=4.29, Ea=(31.5317,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -2.68
! Template reaction: H_Abstraction ! Flux pairs: C7H15(68), C7H16(10); S(1582), S(1589); ! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H15(68)+S(1582)=C7H16(10)+S(1589) 2.163867e-03 4.290 7.536
22873. S(1589) + S(1542) ⇔ S(1540) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -8.86
! Template reaction: H_Abstraction ! Flux pairs: S(1542), S(1540); S(1589), S(1582); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(1589)+S(1542)=S(1540)+S(1582) 2.510000e-11 6.770 -8.600
22880. C7H16(10) + S(1589) ⇔ C7H15(67) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.9+4.2+5.0
Arrhenius(A=(5.1475e-09,'m^3/(mol*s)'), n=4.29, Ea=(32.2691,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -0.48
! Template reaction: H_Abstraction ! Flux pairs: C7H16(10), C7H15(67); S(1589), S(1582); ! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H16(10)+S(1589)=C7H15(67)+S(1582) 5.147495e-03 4.290 7.713
22887. S(1589) + S(1582) ⇔ S(1583) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -8.86
! Template reaction: H_Abstraction ! Flux pairs: S(1582), S(1583); S(1589), S(1582); ! Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(1589)+S(1582)=S(1583)+S(1582) 2.510000e-11 6.770 -8.600
29043. S(1856) + S(1589) ⇔ S(1582) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -71.65
S298 (cal/mol*K) = -9.79
G298 (kcal/mol) = -68.74
! Template reaction: Disproportionation ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1856)+S(1589)=S(1582)+S(1947) 2.350000e+12 0.000 0.000
31633. O2(9) + S(1589) ⇔ S(2173) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.54e+12,'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 112 used for O2_birad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -33.02
S298 (cal/mol*K) = -37.79
G298 (kcal/mol) = -21.76
! Template reaction: R_Recombination ! Flux pairs: S(1589), S(2173); O2(9), S(2173); ! From training reaction 112 used for O2_birad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(1589)=S(2173) 7.540000e+12 0.000 0.000
32696. S(303) + S(1582) ⇔ S(215) + S(1589) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.6+3.9+4.7
Arrhenius(A=(2.57375e-09,'m^3/(mol*s)'), n=4.29, Ea=(32.2691,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(1582), S(1589); S(303), S(215); ! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(303)+S(1582)=S(215)+S(1589) 2.573748e-03 4.290 7.713
32957. S(1089) + S(1589) ⇔ S(1071) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.9+4.2+5.0
Arrhenius(A=(7.65801e-09,'m^3/(mol*s)'), n=4.24, Ea=(33.1582,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC_5ring;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.05
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -2.05
! Template reaction: H_Abstraction ! Flux pairs: S(1589), S(1582); S(1089), S(1071); ! Estimated using an average for rate rule [C/H2/NonDeC_5ring;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction S(1089)+S(1589)=S(1071)+S(1582) 7.658007e-03 4.240 7.925
435. C7H9(144) ⇔ C7H9(44) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2+1.4+5.1+7.0
Arrhenius(A=(570153,'s^-1'), n=1.88833, Ea=(191.836,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H;C_rad_out_H/NonDeC;Cs_H_out_H/Cd] + [R4H_SDS;C_rad_out_single;Cs_H_out_H/Cd] + [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_1H] for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: intra_H_migration""")
H298 (kcal/mol) = -9.60
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -9.53
! Template reaction: intra_H_migration ! Flux pairs: C7H9(144), C7H9(44); ! Estimated using average of templates [R4H;C_rad_out_H/NonDeC;Cs_H_out_H/Cd] + [R4H_SDS;C_rad_out_single;Cs_H_out_H/Cd] + ! [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_1H] for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: intra_H_migration C7H9(144)=C7H9(44) 5.701535e+05 1.888 45.850
1968. H(11) + C7H9(144) ⇔ C7H10(157) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.8+7.9+7.9
Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad Exact match found for rate rule [C_rad/H/CdCs;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -85.60
S298 (cal/mol*K) = -23.58
G298 (kcal/mol) = -78.57
! Template reaction: R_Recombination ! Flux pairs: C7H9(144), C7H10(157); H(11), C7H10(157); ! From training reaction 36 used for C_rad/H/CdCs;H_rad ! Exact match found for rate rule [C_rad/H/CdCs;H_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(11)+C7H9(144)=C7H10(157) 5.429276e+13 0.108 1.378
1994. C7H10(157) + OH(13) ⇔ H2O(15) + C7H9(144) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.6+7.9
Arrhenius(A=(134,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -33.20
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -32.43
! Template reaction: H_Abstraction ! Flux pairs: OH(13), H2O(15); C7H10(157), C7H9(144); ! Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+OH(13)=H2O(15)+C7H9(144) 1.340000e+02 3.475 -2.800
2005. C7H10(157) + HO2(18) ⇔ H2O2(19) + C7H9(144) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.4+4.8+5.6
Arrhenius(A=(5.48764e-09,'m^3/(mol*s)'), n=4.4515, Ea=(31.7482,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.03
S298 (cal/mol*K) = -2.91
G298 (kcal/mol) = -1.17
! Template reaction: H_Abstraction ! Flux pairs: HO2(18), H2O2(19); C7H10(157), C7H9(144); ! Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+HO2(18)=H2O2(19)+C7H9(144) 5.487644e-03 4.451 7.588
2020. C7H11(70) + C7H9(144) ⇔ C7H10(1) + C7H10(157) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.8
Arrhenius(A=(6.104e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -42.37
S298 (cal/mol*K) = -14.06
G298 (kcal/mol) = -38.18
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H11(70)+C7H9(144)=C7H10(1)+C7H10(157) 6.104000e+12 0.000 -0.550
2029. HO2(18) + C7H9(144) ⇔ O2(9) + C7H10(157) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+0.8+3.1+4.4
Arrhenius(A=(1.13791e-07,'m^3/(mol*s)'), n=4.12615, Ea=(88.7725,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -36.50
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -35.92
! Template reaction: H_Abstraction ! Flux pairs: HO2(18), O2(9); C7H9(144), C7H10(157); ! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HO2(18)+C7H9(144)=O2(9)+C7H10(157) 1.137908e-01 4.126 21.217
2092. C7H10(157) + C7H9(144) ⇔ C7H10(157) + C7H9(44) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.2+4.5+5.2
Arrhenius(A=(0.003924,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1132 used for C/H2/CdCd;C_rad/H/CdCs Exact match found for rate rule [C/H2/CdCd;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -9.60
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -9.53
! Template reaction: H_Abstraction ! Flux pairs: C7H10(157), C7H9(44); C7H9(144), C7H10(157); ! From training reaction 1132 used for C/H2/CdCd;C_rad/H/CdCs ! Exact match found for rate rule [C/H2/CdCd;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+C7H9(144)=C7H10(157)+C7H9(44) 3.924000e-03 4.340 6.300
2099. C7H10(1) + C7H9(144) ⇔ C7H10(157) + C7H9(44) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.7+4.3+5.3
Arrhenius(A=(0.01832,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: H_Abstraction""")
H298 (kcal/mol) = -7.64
S298 (cal/mol*K) = 19.62
G298 (kcal/mol) = -13.49
! Template reaction: H_Abstraction ! Flux pairs: C7H10(1), C7H9(44); C7H9(144), C7H10(157); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: H_Abstraction C7H10(1)+C7H9(144)=C7H10(157)+C7H9(44) 1.832000e-02 4.340 11.700
2148. C7H9(144) + C7H11(139) ⇔ C7H10(157) + C7H10(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -52.04
S298 (cal/mol*K) = -1.27
G298 (kcal/mol) = -51.66
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(144)+C7H11(139)=C7H10(157)+C7H10(121) 3.052000e+12 0.000 -0.550
2190. S(158) + C7H10(157) ⇔ C7H9(144) + S(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -1.40
! Template reaction: H_Abstraction ! Flux pairs: S(158), S(215); C7H10(157), C7H9(144); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction S(158)+C7H10(157)=C7H9(144)+S(215) 2.964000e-02 4.313 8.016
2259. C7H15(67) + C7H9(144) ⇔ C7H16(10) + C7H8(151) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -59.98
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = -58.52
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H15(67)+C7H9(144)=C7H16(10)+C7H8(151) 2.052000e+14 -0.350 0.000
2268. C7H15(68) + C7H9(144) ⇔ C7H16(10) + C7H8(151) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -62.63
S298 (cal/mol*K) = -3.20
G298 (kcal/mol) = -61.68
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H15(68)+C7H9(144)=C7H16(10)+C7H8(151) 5.800000e+12 0.000 0.000
2339. OH(13) + C7H9(144) ⇔ C7H8(151) + H2O(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;Cpri_Rrad] for rate rule [O_pri_rad;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -80.34
S298 (cal/mol*K) = 2.79
G298 (kcal/mol) = -81.17
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;Cpri_Rrad] for rate rule [O_pri_rad;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation OH(13)+C7H9(144)=C7H8(151)+H2O(15) 9.640000e+13 0.000 0.000
2344. O2(9) + C7H9(144) ⇔ C7H8(151) + HO2(18) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+4.9+4.9+4.9
Arrhenius(A=(8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O2b;C/H2/De_Csrad] for rate rule [O2b;C/H2/De_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -10.64
S298 (cal/mol*K) = 7.34
G298 (kcal/mol) = -12.82
! Template reaction: Disproportionation ! Estimated using template [O2b;C/H2/De_Csrad] for rate rule [O2b;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation O2(9)+C7H9(144)=C7H8(151)+HO2(18) 8.000000e+10 0.000 0.000
2355. HO2(18) + C7H9(144) ⇔ C7H8(151) + H2O2(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -49.17
S298 (cal/mol*K) = 2.49
G298 (kcal/mol) = -49.91
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation HO2(18)+C7H9(144)=C7H8(151)+H2O2(19) 9.640000e+13 0.000 0.000
2365. C7H9(44) + C7H9(144) ⇔ C7H10(1) + C7H8(151) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.8
Arrhenius(A=(6.104e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -39.49
S298 (cal/mol*K) = -14.22
G298 (kcal/mol) = -35.26
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H9(44)+C7H9(144)=C7H10(1)+C7H8(151) 6.104000e+12 0.000 -0.550
2851. C7H9(44) + C7H9(144) ⇔ C7H10(157) + C7H8(151) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.8
Arrhenius(A=(6.104e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -37.53
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -39.21
! Template reaction: Disproportionation ! Flux pairs: C7H9(144), C7H8(151); C7H9(44), C7H10(157); ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H9(44)+C7H9(144)=C7H10(157)+C7H8(151) 6.104000e+12 0.000 -0.550 DUPLICATE
2853. C7H9(144) + C7H9(144) ⇔ C7H10(157) + C7H8(151) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.8
Arrhenius(A=(6.104e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -47.13
S298 (cal/mol*K) = 5.40
G298 (kcal/mol) = -48.74
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H9(144)+C7H9(144)=C7H10(157)+C7H8(151) 6.104000e+12 0.000 -0.550
2855. C7H9(44) + C7H9(144) ⇔ C7H10(157) + C7H8(151) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.8+6.8+6.9
Arrhenius(A=(7.76e+12,'cm^3/(mol*s)'), n=0, Ea=(1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/TwoDe;Cpri_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -37.53
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -39.21
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/TwoDe;Cpri_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+C7H9(144)=C7H10(157)+C7H8(151) 7.760000e+12 0.000 0.360 DUPLICATE
2948. C7H10(57) + C7H9(144) ⇔ C7H8(151) + C7H11(139) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -38.59
S298 (cal/mol*K) = 1.79
G298 (kcal/mol) = -39.13
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H10(57)+C7H9(144)=C7H8(151)+C7H11(139) 3.052000e+12 0.000 -0.550
3804. C7H9(144) + C5H8(433) ⇔ C7H10(157) + C5H7(239) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+1.6+3.4+4.5
Arrhenius(A=(0.005382,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.60
S298 (cal/mol*K) = 3.07
G298 (kcal/mol) = -6.51
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(239); C7H9(144), C7H10(157); ! Estimated using an average for rate rule [C/H3/Cd;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction C7H9(144)+C5H8(433)=C7H10(157)+C5H7(239) 5.382000e-03 4.340 14.300
6064. C7H9(144) + S(303) ⇔ C7H8(151) + S(215) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -59.98
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -59.00
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(144)+S(303)=C7H8(151)+S(215) 2.052000e+14 -0.350 0.000
6071. S(158) + C7H9(144) ⇔ C7H8(151) + S(215) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -49.73
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -50.14
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation S(158)+C7H9(144)=C7H8(151)+S(215) 9.640000e+13 0.000 0.000
6849. C7H9(144) + C5H7(239) ⇔ C7H8(151) + C5H8(433) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.16e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 8.0 family: Disproportionation""")
H298 (kcal/mol) = -41.53
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -42.23
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Disproportionation C7H9(144)+C5H7(239)=C7H8(151)+C5H8(433) 1.160000e+13 0.000 -0.130
7156. O(12) + C7H9(144) ⇔ C7H8(151) + OH(13) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+4.6+4.6+4.6
Arrhenius(A=(40000,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [O_atom_triplet;C/H2/De_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -64.30
S298 (cal/mol*K) = 7.03
G298 (kcal/mol) = -66.39
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [O_atom_triplet;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O(12)+C7H9(144)=C7H8(151)+OH(13) 4.000000e+10 0.000 0.000
8108. C7H9(144) + S(349) ⇔ S(159) + C7H8(151) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -31.10
S298 (cal/mol*K) = 4.16
G298 (kcal/mol) = -32.34
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(144)+S(349)=S(159)+C7H8(151) 3.052000e+12 0.000 -0.550
8922. C7H9(144) + S(1089) ⇔ C7H10(157) + S(993) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.3+4.4+5.2
Arrhenius(A=(1.5712e-16,'m^3/(mol*s)'), n=6.375, Ea=(0.349948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction Ea raised from -1.9 to 0.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = -0.01
S298 (cal/mol*K) = 4.60
G298 (kcal/mol) = -1.38
! Template reaction: H_Abstraction ! Flux pairs: S(1089), S(993); C7H9(144), C7H10(157); ! Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction ! Ea raised from -1.9 to 0.3 kJ/mol to match endothermicity of reaction. C7H9(144)+S(1089)=C7H10(157)+S(993) 1.571203e-10 6.375 0.084
11767. C7H10(157) + S(1071) ⇔ C7H9(144) + S(1089) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.9+4.9+5.5
Arrhenius(A=(3.412e-09,'m^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.80
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = -8.20
! Template reaction: H_Abstraction ! Flux pairs: S(1071), S(1089); C7H10(157), C7H9(144); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+S(1071)=C7H9(144)+S(1089) 3.412000e-03 4.340 3.100
12477. C7H9(144) + S(1071) ⇔ C7H8(151) + S(1089) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -57.93
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -56.95
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(144)+S(1071)=C7H8(151)+S(1089) 2.052000e+14 -0.350 0.000
12480. C7H9(144) + S(993) ⇔ C7H8(151) + S(1089) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -47.12
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -47.36
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(144)+S(993)=C7H8(151)+S(1089) 9.640000e+13 0.000 0.000
17845. C7H9(144) + S(1279) ⇔ C7H10(157) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.6781e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -41.59
S298 (cal/mol*K) = 6.41
G298 (kcal/mol) = -43.50
! Template reaction: Disproportionation ! Flux pairs: C7H9(144), S(1330); S(1279), C7H10(157); ! Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(144)+S(1279)=C7H10(157)+S(1330) 2.678096e+12 0.000 -0.275
18741. C7H9(144) + S(993) ⇔ C7H10(157) + S(1081) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.7+6.6+6.6
Arrhenius(A=(5.12e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -43.78
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = -43.94
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(144)+S(993)=C7H10(157)+S(1081) 5.120000e+13 -0.350 0.000
19541. C7H10(157) + C7H15(68) ⇔ C7H16(10) + C7H9(144) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.8+4.8+5.5
Arrhenius(A=(3.612e-09,'m^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.50
S298 (cal/mol*K) = -8.60
G298 (kcal/mol) = -12.94
! Template reaction: H_Abstraction ! Flux pairs: C7H15(68), C7H16(10); C7H10(157), C7H9(144); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+C7H15(68)=C7H16(10)+C7H9(144) 3.612000e-03 4.340 3.500
20227. C7H10(157) + S(1540) ⇔ C7H9(144) + S(1542) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -1.40
! Template reaction: H_Abstraction ! Flux pairs: S(1540), S(1542); C7H10(157), C7H9(144); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+S(1540)=C7H9(144)+S(1542) 2.964000e-02 4.313 8.016
20723. C7H10(157) + C7H15(67) ⇔ C7H16(10) + C7H9(144) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.9+4.9+5.5
Arrhenius(A=(3.412e-09,'m^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.85
S298 (cal/mol*K) = -10.32
G298 (kcal/mol) = -9.78
! Template reaction: H_Abstraction ! Flux pairs: C7H15(67), C7H16(10); C7H10(157), C7H9(144); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+C7H15(67)=C7H16(10)+C7H9(144) 3.412000e-03 4.340 3.100
21667. C7H10(157) + S(1583) ⇔ C7H9(144) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -1.40
! Template reaction: H_Abstraction ! Flux pairs: S(1583), S(1582); C7H10(157), C7H9(144); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+S(1583)=C7H9(144)+S(1582) 2.964000e-02 4.313 8.016
22396. C7H9(144) + S(1589) ⇔ C7H8(151) + S(1582) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -59.98
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -59.00
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(144)+S(1589)=C7H8(151)+S(1582) 2.052000e+14 -0.350 0.000
22401. C7H9(144) + S(1583) ⇔ C7H8(151) + S(1582) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -49.73
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -50.14
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(144)+S(1583)=C7H8(151)+S(1582) 9.640000e+13 0.000 0.000
23102. C7H9(144) + S(1540) ⇔ C7H8(151) + S(1542) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -49.73
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -50.14
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(144)+S(1540)=C7H8(151)+S(1542) 9.640000e+13 0.000 0.000
28227. C7H9(144) + S(1856) ⇔ C7H10(157) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.6781e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -58.80
S298 (cal/mol*K) = -1.08
G298 (kcal/mol) = -58.48
! Template reaction: Disproportionation ! Flux pairs: C7H9(144), S(1947); S(1856), C7H10(157); ! Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(144)+S(1856)=C7H10(157)+S(1947) 2.678096e+12 0.000 -0.275
29707. C7H9(144) + S(349) ⇔ C7H8(151) + S(348) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -49.73
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -50.14
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(144)+S(349)=C7H8(151)+S(348) 9.640000e+13 0.000 0.000
31745. C7H10(157) + S(1589) ⇔ C7H9(144) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.9+4.9+5.5
Arrhenius(A=(3.412e-09,'m^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.85
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = -10.25
! Template reaction: H_Abstraction ! Flux pairs: S(1589), S(1582); C7H10(157), C7H9(144); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+S(1589)=C7H9(144)+S(1582) 3.412000e-03 4.340 3.100
33606. H(11) + C7H8(151) ⇔ C7H9(144) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.5+7.1+7.4
Arrhenius(A=(9.22566,'m^3/(mol*s)'), n=2.04274, Ea=(10.5229,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 101 used for Cds-CdH_Cds-CdH;HJ Exact match found for rate rule [Cds-CdH_Cds-CdH;HJ] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -38.46
S298 (cal/mol*K) = -28.98
G298 (kcal/mol) = -29.83
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C7H8(151), C7H9(144); H(11), C7H9(144); ! From training reaction 101 used for Cds-CdH_Cds-CdH;HJ ! Exact match found for rate rule [Cds-CdH_Cds-CdH;HJ] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond H(11)+C7H8(151)=C7H9(144) 9.225663e+06 2.043 2.515
2353. S(407) ⇔ C7H8(151) + HO2(18) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+5.7+8.3+9.5
Arrhenius(A=(1.91635e+11,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO] for rate rule [R2OO_HDe_HDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 9.70
S298 (cal/mol*K) = 35.46
G298 (kcal/mol) = -0.86
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(407), HO2(18); S(407), C7H8(151); ! Estimated using template [R2OO] for rate rule [R2OO_HDe_HDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: HO2_Elimination_from_PeroxyRadical S(407)=C7H8(151)+HO2(18) 1.916348e+11 0.573 33.310
29180. S(407) ⇔ S(348) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+6.1+8.2+9.3
Arrhenius(A=(657459,'s^-1'), n=1.87237, Ea=(102.584,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R4H_SSS_OCs;O_rad_out;Cs_H_out_H/Cd] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -19.77
S298 (cal/mol*K) = -2.51
G298 (kcal/mol) = -19.02
! Template reaction: intra_H_migration ! Flux pairs: S(407), S(348); ! Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R4H_SSS_OCs;O_rad_out;Cs_H_out_H/Cd] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration S(407)=S(348) 6.574590e+05 1.872 24.518
33627. O2(9) + C7H9(144) ⇔ S(407) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+8.1+8.2+8.2
Arrhenius(A=(1.08586e+08,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: R_Recombination""")
H298 (kcal/mol) = -20.34
S298 (cal/mol*K) = -28.12
G298 (kcal/mol) = -11.96
! Template reaction: R_Recombination ! Flux pairs: C7H9(144), S(407); O2(9), S(407); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Recombination O2(9)+C7H9(144)=S(407) 1.085855e+14 0.108 1.378
33835. H(11) + S(349) ⇔ S(407) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.5+7.6+7.6
Arrhenius(A=(2.71464e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad Exact match found for rate rule [C_rad/H/CdCs;H_rad] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -68.42
S298 (cal/mol*K) = -25.10
G298 (kcal/mol) = -60.95
! Template reaction: R_Recombination ! Flux pairs: S(349), S(407); H(11), S(407); ! From training reaction 36 used for C_rad/H/CdCs;H_rad ! Exact match found for rate rule [C_rad/H/CdCs;H_rad] ! Euclidian distance = 0 ! family: R_Recombination H(11)+S(349)=S(407) 2.714638e+13 0.108 1.378
33929. C7H11(70) + S(349) ⇔ C7H10(1) + S(407) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -25.20
S298 (cal/mol*K) = -15.58
G298 (kcal/mol) = -20.56
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+S(349)=C7H10(1)+S(407) 3.052000e+12 0.000 -0.550
33947. HO2(18) + S(349) ⇔ O2(9) + S(407) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+0.5+2.8+4.1
Arrhenius(A=(5.68954e-08,'m^3/(mol*s)'), n=4.12615, Ea=(88.7725,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.32
S298 (cal/mol*K) = -3.46
G298 (kcal/mol) = -18.29
! Template reaction: H_Abstraction ! Flux pairs: HO2(18), O2(9); S(349), S(407); ! Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(18)+S(349)=O2(9)+S(407) 5.689542e-02 4.126 21.217
34068. C7H11(139) + S(349) ⇔ C7H10(121) + S(407) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -34.87
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -34.04
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(139)+S(349)=C7H10(121)+S(407) 1.526000e+12 0.000 -0.550
34160. C7H9(44) + S(349) ⇔ C7H8(151) + S(407) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -20.36
S298 (cal/mol*K) = 4.12
G298 (kcal/mol) = -21.59
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+S(349)=C7H8(151)+S(407) 3.052000e+12 0.000 -0.550
34174. C7H9(144) + S(349) ⇔ C7H8(151) + S(407) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -29.96
S298 (cal/mol*K) = 3.88
G298 (kcal/mol) = -31.12
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(144)+S(349)=C7H8(151)+S(407) 3.052000e+12 0.000 -0.550
34268. C7H10(157) + S(303) ⇔ C7H9(144) + S(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.9+4.9+5.5
Arrhenius(A=(3.412e-09,'m^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.85
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = -10.25
! Template reaction: H_Abstraction ! Flux pairs: C7H10(157), C7H9(144); S(303), S(215); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+S(303)=C7H9(144)+S(215) 3.412000e-03 4.340 3.100
34564. S(349) + S(993) ⇔ S(407) + S(1081) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -26.60
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -26.32
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(349)+S(993)=S(407)+S(1081) 2.560000e+13 -0.350 0.000
34895. S(349) + S(1856) ⇔ S(407) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.2+6.2
Arrhenius(A=(1.33905e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -41.63
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -40.86
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(349)+S(1856)=S(407)+S(1947) 1.339048e+12 0.000 -0.275
33843. S(407) ⇔ S(2221) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+9.0+9.8+10.2
Arrhenius(A=(3.95208e+10,'s^-1'), n=0.228823, Ea=(43.0818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn2c7_beta_long;doublebond_intra_pri_HNd_Cs;radadd_intra_O] Euclidian distance = 3.16227766017 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -11.37
S298 (cal/mol*K) = -50.66
G298 (kcal/mol) = 3.73
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(407), S(2221); ! Estimated using template [R6plus;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn2c7_beta_long;doublebond_intra_pri_HNd_Cs;radadd_intra_O] ! Euclidian distance = 3.16227766017 ! family: Intra_R_Add_Endocyclic S(407)=S(2221) 3.952076e+10 0.229 10.297
35387. S(407) + S(1540) ⇔ S(349) + S(1542) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.77
S298 (cal/mol*K) = -2.51
G298 (kcal/mol) = -19.02
! Template reaction: H_Abstraction ! Flux pairs: S(1540), S(1542); S(407), S(349); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(407)+S(1540)=S(349)+S(1542) 1.482000e-02 4.313 8.016
35429. S(407) + S(1583) ⇔ S(349) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.77
S298 (cal/mol*K) = -2.51
G298 (kcal/mol) = -19.02
! Template reaction: H_Abstraction ! Flux pairs: S(1583), S(1582); S(407), S(349); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(407)+S(1583)=S(349)+S(1582) 1.482000e-02 4.313 8.016
33844. S(407) ⇔ S(2222) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+8.8+9.8+10.2
Arrhenius(A=(1.99832e+10,'s^-1'), n=0.37247, Ea=(49.4918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O] Euclidian distance = 3.16227766017 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -11.20
S298 (cal/mol*K) = -51.62
G298 (kcal/mol) = 4.18
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(407), S(2222); ! Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O] ! Euclidian distance = 3.16227766017 ! family: Intra_R_Add_Endocyclic S(407)=S(2222) 1.998324e+10 0.372 11.829
35536. O(12) + S(1582) ⇔ OH(13) + S(1589) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.5+5.1+6.0
Arrhenius(A=(0.00110935,'m^3/(mol*s)'), n=3.19, Ea=(59.0662,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 10.34
G298 (kcal/mol) = -7.39
! Template reaction: H_Abstraction ! Flux pairs: S(1582), S(1589); O(12), OH(13); ! Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction O(12)+S(1582)=OH(13)+S(1589) 1.109346e+03 3.190 14.117
33619. C7H9(144) ⇔ C7H9(2214) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+9.2+10.5+11.2
Arrhenius(A=(4.2e+12,'s^-1'), n=0.14, Ea=(73.8271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 17.65
S298 (cal/mol*K) = 7.63
G298 (kcal/mol) = 15.37
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C7H9(144), C7H9(2214); ! Estimated using template [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule ! [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic C7H9(144)=C7H9(2214) 4.200000e+12 0.140 17.645
33621. C7H9(2215) ⇔ C7H9(144) 1,2_shiftC
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+4.7+7.6+9.1
Arrhenius(A=(1.31121e+11,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_shiftC""")
H298 (kcal/mol) = -9.94
S298 (cal/mol*K) = -13.98
G298 (kcal/mol) = -5.77
! Template reaction: 1,2_shiftC ! Flux pairs: C7H9(2215), C7H9(144); ! Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_shiftC C7H9(2215)=C7H9(144) 1.311211e+11 0.640 38.225
35613. C7H9(2215) ⇔ C7H9(2214) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+10.3+11.0+11.3
Arrhenius(A=(3.53542e+11,'s^-1'), n=0.21, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R7_cyclic;doublebond_intra_pri;radadd_intra_cs2H] + [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_cs] for rate rule [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_cs2H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 7.71
S298 (cal/mol*K) = -6.36
G298 (kcal/mol) = 9.60
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C7H9(2215), C7H9(2214); ! Estimated using average of templates [R7_cyclic;doublebond_intra_pri;radadd_intra_cs2H] + [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_cs] for ! rate rule [Rn1c6_alpha_long;doublebond_intra_pri;radadd_intra_cs2H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic C7H9(2215)=C7H9(2214) 3.535421e+11 0.210 8.600
35638. C2H2(5) + C5H7(239) ⇔ C7H9(2215) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6-3.5-0.9+0.5
Arrhenius(A=(4.88e-07,'m^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [diene_out;diene_in_2H;yne] for rate rule [diene_out;diene_in_2H;yne_unsub_unsub] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Diels_alder_addition""")
H298 (kcal/mol) = -32.36
S298 (cal/mol*K) = -37.46
G298 (kcal/mol) = -21.20
! Template reaction: Diels_alder_addition ! Flux pairs: C2H2(5), C7H9(2215); C5H7(239), C7H9(2215); ! Estimated using template [diene_out;diene_in_2H;yne] for rate rule [diene_out;diene_in_2H;yne_unsub_unsub] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Diels_alder_addition C2H2(5)+C5H7(239)=C7H9(2215) 4.880000e-01 2.980 28.100
35676. O2(9) + C7H9(2215) ⇔ S(2298) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.0+5.9+5.9
Arrhenius(A=(3.31799e+09,'m^3/(mol*s)'), n=-1.05294, Ea=(7.23436,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for O2_birad;C_rad/H2/Cs Exact match found for rate rule [C_rad/H2/Cs;O2_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -32.60
S298 (cal/mol*K) = -35.35
G298 (kcal/mol) = -22.06
! Template reaction: R_Recombination ! Flux pairs: C7H9(2215), S(2298); O2(9), S(2298); ! From training reaction 1 used for O2_birad;C_rad/H2/Cs ! Exact match found for rate rule [C_rad/H2/Cs;O2_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+C7H9(2215)=S(2298) 3.317987e+15 -1.053 1.729
36162. C2H2(5) + S(436) ⇔ S(2298) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9-3.8-1.2+0.2
Arrhenius(A=(2.44e-07,'m^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [diene_out;diene_in_2H;yne] for rate rule [diene_out;diene_in_2H;yne_unsub_unsub] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Diels_alder_addition""")
H298 (kcal/mol) = -54.90
S298 (cal/mol*K) = -42.72
G298 (kcal/mol) = -42.17
! Template reaction: Diels_alder_addition ! Flux pairs: C2H2(5), S(2298); S(436), S(2298); ! Estimated using template [diene_out;diene_in_2H;yne] for rate rule [diene_out;diene_in_2H;yne_unsub_unsub] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Diels_alder_addition C2H2(5)+S(436)=S(2298) 2.440000e-01 2.980 28.100
36479. S(349) + S(993) ⇔ S(159) + S(1081) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -27.74
S298 (cal/mol*K) = -0.68
G298 (kcal/mol) = -27.54
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H/NdNd_Csrad] for rate rule [C_rad/H/OneDeC;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(349)+S(993)=S(159)+S(1081) 2.560000e+13 -0.350 0.000
36160. S(2298) ⇔ S(2329) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+9.1+10.1+10.5
Arrhenius(A=(3.99665e+10,'s^-1'), n=0.37247, Ea=(49.4918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn3c6_alpha_long;doublebond_intra_pri;radadd_intra_O] Euclidian distance = 3.16227766017 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 8.24
S298 (cal/mol*K) = -11.86
G298 (kcal/mol) = 11.78
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(2298), S(2329); ! Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn3c6_alpha_long;doublebond_intra_pri;radadd_intra_O] ! Euclidian distance = 3.16227766017 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic S(2298)=S(2329) 3.996647e+10 0.372 11.829
6453. C7H9(868) + C7H15(67) ⇔ C7H16(10) + C7H8(390) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -58.69
S298 (cal/mol*K) = -7.56
G298 (kcal/mol) = -56.44
! Template reaction: Disproportionation ! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(868)+C7H15(67)=C7H16(10)+C7H8(390) 1.026000e+14 -0.350 0.000
6465. C7H9(868) + C7H15(68) ⇔ C7H16(10) + C7H8(390) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -61.34
S298 (cal/mol*K) = -5.84
G298 (kcal/mol) = -59.60
! Template reaction: Disproportionation ! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(868)+C7H15(68)=C7H16(10)+C7H8(390) 2.900000e+12 0.000 0.000
8132. C7H9(868) + C7H9(144) ⇔ C7H10(157) + C7H8(390) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -45.84
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -46.67
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(868)+C7H9(144)=C7H10(157)+C7H8(390) 3.052000e+12 0.000 -0.550
8136. C7H9(868) + C7H9(44) ⇔ C7H10(157) + C7H8(390) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.4+5.6+5.8
Arrhenius(A=(319.424,'m^3/(mol*s)'), n=1, Ea=(1.94556,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -36.24
S298 (cal/mol*K) = 3.00
G298 (kcal/mol) = -37.14
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;C/H2/Nd_Csrad] + [C_rad/H/TwoDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(868)+C7H9(44)=C7H10(157)+C7H8(390) 3.194241e+08 1.000 0.465
13706. C7H9(868) + OH(13) ⇔ H2O(15) + C7H8(390) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 33 used for O_pri_rad;C/H2/Nd_Csrad Exact match found for rate rule [O_pri_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.05
S298 (cal/mol*K) = 0.15
G298 (kcal/mol) = -79.09
! Template reaction: Disproportionation ! From training reaction 33 used for O_pri_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [O_pri_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(868)+OH(13)=H2O(15)+C7H8(390) 4.820000e+13 0.000 0.000
13757. C7H9(868) + HO2(18) ⇔ H2O2(19) + C7H8(390) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -47.88
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = -47.83
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(868)+HO2(18)=H2O2(19)+C7H8(390) 4.820000e+13 0.000 0.000
13770. C7H9(868) + C7H9(44) ⇔ C7H10(1) + C7H8(390) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -38.20
S298 (cal/mol*K) = -16.86
G298 (kcal/mol) = -33.18
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(868)+C7H9(44)=C7H10(1)+C7H8(390) 3.052000e+12 0.000 -0.550
14709. C7H9(868) + S(303) ⇔ C7H8(390) + S(215) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -58.69
S298 (cal/mol*K) = -5.95
G298 (kcal/mol) = -56.92
! Template reaction: Disproportionation ! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(868)+S(303)=C7H8(390)+S(215) 1.026000e+14 -0.350 0.000
14737. S(158) + C7H9(868) ⇔ C7H8(390) + S(215) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -48.44
S298 (cal/mol*K) = -1.27
G298 (kcal/mol) = -48.07
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(158)+C7H9(868)=C7H8(390)+S(215) 4.820000e+13 0.000 0.000
14837. C7H9(868) + S(1071) ⇔ C7H8(390) + S(1089) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -56.64
S298 (cal/mol*K) = -5.95
G298 (kcal/mol) = -54.87
! Template reaction: Disproportionation ! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(868)+S(1071)=C7H8(390)+S(1089) 1.026000e+14 -0.350 0.000
14840. C7H9(868) + S(993) ⇔ C7H8(390) + S(1089) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -45.83
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -45.28
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(868)+S(993)=C7H8(390)+S(1089) 4.820000e+13 0.000 0.000
29988. C7H9(868) + S(1589) ⇔ C7H8(390) + S(1582) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -58.69
S298 (cal/mol*K) = -5.95
G298 (kcal/mol) = -56.92
! Template reaction: Disproportionation ! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(868)+S(1589)=C7H8(390)+S(1582) 1.026000e+14 -0.350 0.000
29993. C7H9(868) + S(1583) ⇔ C7H8(390) + S(1582) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -48.44
S298 (cal/mol*K) = -1.27
G298 (kcal/mol) = -48.07
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(868)+S(1583)=C7H8(390)+S(1582) 4.820000e+13 0.000 0.000
33618. C7H9(144) ⇔ C7H9(868) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+9.6+11.7+12.8
Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859165, Ea=(130.857,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_gamma_short;doublebond_intra_pri;radadd_intra_cs] for rate rule [Rn0c7_gamma_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCd] Euclidian distance = 2.82842712475 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 20.50
S298 (cal/mol*K) = 7.78
G298 (kcal/mol) = 18.19
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C7H9(144), C7H9(868); ! Estimated using template [Rn0c7_gamma_short;doublebond_intra_pri;radadd_intra_cs] for rate rule ! [Rn0c7_gamma_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCd] ! Euclidian distance = 2.82842712475 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic C7H9(144)=C7H9(868) 1.084540e+19 -0.859 31.276
35615. C7H9(868) ⇔ C7H9(2214) 1,2_shiftC
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+4.4+7.3+8.8
Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-CsH;C] Euclidian distance = 1.0 family: 1,2_shiftC""")
H298 (kcal/mol) = -2.86
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = -2.81
! Template reaction: 1,2_shiftC ! Flux pairs: C7H9(868), C7H9(2214); ! Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-CsH;C] ! Euclidian distance = 1.0 ! family: 1,2_shiftC C7H9(868)=C7H9(2214) 6.556057e+10 0.640 38.225
37851. H(11) + C7H8(390) ⇔ C7H9(868) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.8+7.2+7.4
Arrhenius(A=(1.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(5.73208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2555 used for Cds-CsH_Cds-CsH;HJ Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -39.75
S298 (cal/mol*K) = -26.34
G298 (kcal/mol) = -31.90
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C7H8(390), C7H9(868); H(11), C7H9(868); ! From training reaction 2555 used for Cds-CsH_Cds-CsH;HJ ! Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(11)+C7H8(390)=C7H9(868) 1.460000e+08 1.640 1.370
36168. O(12) + S(2335) ⇔ OH(13) + S(2298) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_pri;O_atom_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 5.66
G298 (kcal/mol) = -16.25
! Template reaction: H_Abstraction ! Flux pairs: S(2335), S(2298); O(12), OH(13); ! Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_pri;O_atom_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction O(12)+S(2335)=OH(13)+S(2298) 8.700000e+12 0.000 4.750
36177. OH(13) + S(2335) ⇔ H2O(15) + S(2298) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.1+6.1
Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.82841,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_pri;O_pri_rad] Euclidian distance = 1.0 family: H_Abstraction Ea raised from -1.8 to -1.8 kJ/mol.""")
H298 (kcal/mol) = -30.60
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -31.03
! Template reaction: H_Abstraction ! Flux pairs: S(2335), S(2298); OH(13), H2O(15); ! Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_pri;O_pri_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction ! Ea raised from -1.8 to -1.8 kJ/mol. OH(13)+S(2335)=H2O(15)+S(2298) 1.100000e+12 0.000 -0.437
36184. HO2(18) + S(2298) ⇔ O2(9) + S(2335) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.5+5.4+5.3
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-8.1588,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 244 used for Orad_O_H;OOC Exact match found for rate rule [Orad_O_H;OOC] Euclidian distance = 0 family: H_Abstraction Ea raised from -8.2 to -8.2 kJ/mol.""")
H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = -5.97
G298 (kcal/mol) = -37.32
! Template reaction: H_Abstraction ! Flux pairs: S(2298), S(2335); HO2(18), O2(9); ! From training reaction 244 used for Orad_O_H;OOC ! Exact match found for rate rule [Orad_O_H;OOC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -8.2 to -8.2 kJ/mol. HO2(18)+S(2298)=O2(9)+S(2335) 1.200000e+11 0.000 -1.950
36195. H2O2(19) + S(2298) ⇔ HO2(18) + S(2335) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.7+4.9+5.6
Arrhenius(A=(0.184,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 37 used for H2O2;OOC Exact match found for rate rule [H2O2;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.57
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -0.23
! Template reaction: H_Abstraction ! Flux pairs: S(2298), S(2335); H2O2(19), HO2(18); ! From training reaction 37 used for H2O2;OOC ! Exact match found for rate rule [H2O2;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(19)+S(2298)=HO2(18)+S(2335) 1.840000e-01 3.960 6.630
36215. C7H10(1) + S(2298) ⇔ C7H9(44) + S(2335) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.24
S298 (cal/mol*K) = 15.59
G298 (kcal/mol) = -14.89
! Template reaction: H_Abstraction ! Flux pairs: S(2298), S(2335); C7H10(1), C7H9(44); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(2298)=C7H9(44)+S(2335) 2.964000e-02 4.313 8.016
36234. C7H15(67) + S(2335) ⇔ C7H16(10) + S(2298) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -6.29
G298 (kcal/mol) = -8.38
! Template reaction: H_Abstraction ! Flux pairs: S(2335), S(2298); C7H15(67), C7H16(10); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. C7H15(67)+S(2335)=C7H16(10)+S(2298) 2.510000e-11 6.770 -8.600
36235. C7H15(68) + S(2335) ⇔ C7H16(10) + S(2298) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -4.57
G298 (kcal/mol) = -11.54
! Template reaction: H_Abstraction ! Flux pairs: S(2335), S(2298); C7H15(68), C7H16(10); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. C7H15(68)+S(2335)=C7H16(10)+S(2298) 2.510000e-11 6.770 -8.600
36253. C7H11(70) + S(2298) ⇔ C7H10(1) + S(2335) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -44.97
S298 (cal/mol*K) = -18.09
G298 (kcal/mol) = -39.58
! Template reaction: Disproportionation ! Flux pairs: C7H11(70), C7H10(1); S(2298), S(2335); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+S(2298)=C7H10(1)+S(2335) 9.640000e+13 0.000 0.000
36311. C7H9(44) + S(2298) ⇔ C7H8(151) + S(2335) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -40.13
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -40.61
! Template reaction: Disproportionation ! Flux pairs: C7H9(44), C7H8(151); S(2298), S(2335); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+S(2298)=C7H8(151)+S(2335) 9.640000e+13 0.000 0.000
36548. C7H10(157) + S(2298) ⇔ C7H9(144) + S(2335) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -1.40
! Template reaction: H_Abstraction ! Flux pairs: S(2298), S(2335); C7H10(157), C7H9(144); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+S(2298)=C7H9(144)+S(2335) 2.964000e-02 4.313 8.016
36549. C7H10(157) + S(2298) ⇔ C7H9(44) + S(2335) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.20
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -10.93
! Template reaction: H_Abstraction ! Flux pairs: S(2298), S(2335); C7H10(157), C7H9(44); ! Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+S(2298)=C7H9(44)+S(2335) 1.482000e-02 4.313 8.016
36753. S(158) + S(2335) ⇔ S(215) + S(2298) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(2335), S(2298); S(158), S(215); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(158)+S(2335)=S(215)+S(2298) 9.200000e-02 3.960 6.630
36757. S(303) + S(2335) ⇔ S(215) + S(2298) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -8.86
! Template reaction: H_Abstraction ! Flux pairs: S(2335), S(2298); S(303), S(215); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(303)+S(2335)=S(215)+S(2298) 2.510000e-11 6.770 -8.600
36830. C5H8(433) + S(2298) ⇔ C5H7(239) + S(2335) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.1+4.6+5.5
Arrhenius(A=(1.73499e-09,'m^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -7.91
! Template reaction: H_Abstraction ! Flux pairs: S(2298), S(2335); C5H8(433), C5H7(239); ! Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C5H8(433)+S(2298)=C5H7(239)+S(2335) 1.734990e-03 4.650 9.780
36864. S(993) + S(2298) ⇔ S(1081) + S(2335) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.38
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -45.34
! Template reaction: Disproportionation ! Flux pairs: S(993), S(1081); S(2298), S(2335); ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(993)+S(2298)=S(1081)+S(2335) 1.210000e+13 0.000 0.000
36995. S(1089) + S(2298) ⇔ S(993) + S(2335) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.61
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -2.78
! Template reaction: H_Abstraction ! Flux pairs: S(2298), S(2335); S(1089), S(993); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1089)+S(2298)=S(993)+S(2335) 9.200000e-02 3.960 6.630
36998. S(1071) + S(2335) ⇔ S(1089) + S(2298) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -6.81
! Template reaction: H_Abstraction ! Flux pairs: S(2335), S(2298); S(1071), S(1089); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(1071)+S(2335)=S(1089)+S(2298) 2.510000e-11 6.770 -8.600
37142. S(1583) + S(2335) ⇔ S(2298) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(2335), S(2298); S(1583), S(1582); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(1583)+S(2335)=S(2298)+S(1582) 9.200000e-02 3.960 6.630
37145. S(1589) + S(2335) ⇔ S(2298) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -8.86
! Template reaction: H_Abstraction ! Flux pairs: S(2335), S(2298); S(1589), S(1582); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(1589)+S(2335)=S(2298)+S(1582) 2.510000e-11 6.770 -8.600
37174. S(1540) + S(2335) ⇔ S(2298) + S(1542) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = 0.00
! Template reaction: H_Abstraction ! Flux pairs: S(2335), S(2298); S(1540), S(1542); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(1540)+S(2335)=S(2298)+S(1542) 9.200000e-02 3.960 6.630
37506. C7H9(144) + S(2298) ⇔ C7H8(151) + S(2335) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -49.73
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -50.14
! Template reaction: Disproportionation ! Flux pairs: C7H9(144), C7H8(151); S(2298), S(2335); ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(144)+S(2298)=C7H8(151)+S(2335) 9.640000e+13 0.000 0.000
37578. S(407) + S(2298) ⇔ S(349) + S(2335) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.77
S298 (cal/mol*K) = -2.51
G298 (kcal/mol) = -19.02
! Template reaction: H_Abstraction ! Flux pairs: S(2298), S(2335); S(407), S(349); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(407)+S(2298)=S(349)+S(2335) 1.482000e-02 4.313 8.016
37881. HO2(18) + C7H9(2215) ⇔ S(2335) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.58895e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;O_rad/NonDe] + [C_rad/H2/Cs;O_rad] for rate rule [C_rad/H2/Cs;O_rad/NonDe] Euclidian distance = 2.0 family: R_Recombination""")
H298 (kcal/mol) = -71.69
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -59.38
! Template reaction: R_Recombination ! Flux pairs: C7H9(2215), S(2335); HO2(18), S(2335); ! Estimated using average of templates [Cs_rad;O_rad/NonDe] + [C_rad/H2/Cs;O_rad] for rate rule [C_rad/H2/Cs;O_rad/NonDe] ! Euclidian distance = 2.0 ! family: R_Recombination HO2(18)+C7H9(2215)=S(2335) 2.588951e+13 0.000 0.000
37893. H(11) + S(2298) ⇔ S(2335) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.4+7.5
Arrhenius(A=(8.85448e+06,'m^3/(mol*s)'), n=0.215594, Ea=(6.38946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] Euclidian distance = 1.0 family: R_Recombination""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.61
G298 (kcal/mol) = -79.97
! Template reaction: R_Recombination ! Flux pairs: H(11), S(2335); S(2298), S(2335); ! Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] ! Euclidian distance = 1.0 ! family: R_Recombination H(11)+S(2298)=S(2335) 8.854475e+12 0.216 1.527
38120. C7H11(139) + S(2298) ⇔ C7H10(121) + S(2335) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.64
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -53.06
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(139)+S(2298)=C7H10(121)+S(2335) 4.820000e+13 0.000 0.000
38590. S(1279) + S(2298) ⇔ S(1330) + S(2335) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -44.19
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = -44.90
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1279)+S(2298)=S(1330)+S(2335) 1.210000e+13 0.000 0.000
38863. S(1856) + S(2298) ⇔ S(1947) + S(2335) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -61.40
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -59.88
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1856)+S(2298)=S(1947)+S(2335) 1.210000e+13 0.000 0.000
36163. O(12) + S(2330) ⇔ S(2298) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.7
Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(-2.91916,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -59.43
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -49.68
! Template reaction: Birad_R_Recombination ! Flux pairs: S(2330), S(2298); O(12), S(2298); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(12)+S(2330)=S(2298) 5.473844e+10 0.885 -0.698
37892. OH(13) + S(2330) ⇔ S(2335) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 103 used for O_pri_rad;O_rad/NonDe Exact match found for rate rule [O_pri_rad;O_rad/NonDe] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -44.87
S298 (cal/mol*K) = -38.39
G298 (kcal/mol) = -33.43
! Template reaction: R_Recombination ! Flux pairs: OH(13), S(2335); S(2330), S(2335); ! From training reaction 103 used for O_pri_rad;O_rad/NonDe ! Exact match found for rate rule [O_pri_rad;O_rad/NonDe] ! Euclidian distance = 0 ! family: R_Recombination OH(13)+S(2330)=S(2335) 2.000000e+13 0.000 0.000
39095. O(12) + C7H9(2215) ⇔ S(2330) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.5-0.7+2.4+4.0
Arrhenius(A=(41578.4,'m^3/(mol*s)'), n=1.09561, Ea=(163.888,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cs;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -92.29
S298 (cal/mol*K) = -30.54
G298 (kcal/mol) = -83.18
! Template reaction: Birad_R_Recombination ! Flux pairs: C7H9(2215), S(2330); O(12), S(2330); ! Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cs;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(12)+C7H9(2215)=S(2330) 4.157836e+10 1.096 39.170
86. CH2O(25) ⇔ CO(2) + H2(14) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.5-5.2+0.3+2.8
log10(k(10 bar)/[mole,m,s]) -22.5-4.2+1.3+3.7
Troe(arrheniusHigh=Arrhenius(A=(3.7e+13,'s^-1'), n=0, Ea=(71976,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+38,'cm^3/(mol*s)'), n=-6.1, Ea=(94000,'cal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={Molecule(SMILES="O=C=O"): 2.0, Molecule(SMILES="[C-]#[O+]"): 1.5, Molecule(SMILES="CO"): 3.0, Molecule(SMILES="O"): 6.0, Molecule(SMILES="[Ar]"): 0.7, Molecule(SMILES="C"): 2.0, Molecule(SMILES="C=O"): 2.5, Molecule(SMILES="CC"): 3.0, Molecule(SMILES="[He]"): 0.7})
H298 (kcal/mol) = -0.33
S298 (cal/mol*K) = 26.14
G298 (kcal/mol) = -8.12
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(25), CO(2); CH2O(25), H2(14); CH2O(25)(+M)=CO(2)+H2(14)(+M) 3.700e+13 0.000 71.976 CH2O(25)/2.50/ CH4(4)/2.00/ He(17)/0.70/ CO2(3)/2.00/ CO(2)/1.50/ H2O(15)/6.00/ Ar(16)/0.70/ LOW/ 4.400e+38 -6.100 94.000 / TROE/ 9.320e-01 197 1.54e+03 1.03e+04 /
39080. CH2O(25) + C6H7(2278) ⇔ S(2330) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+1.2+2.9+3.9
Arrhenius(A=(0.00680897,'m^3/(mol*s)'), n=2.41541, Ea=(73.4467,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CsJ-CdCdH] for rate rule [CO-HH_O;CsJ-CdCdH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 13.29
S298 (cal/mol*K) = -30.38
G298 (kcal/mol) = 22.34
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(25), S(2330); C6H7(2278), S(2330); ! Estimated using template [Cd_R;CsJ-CdCdH] for rate rule [CO-HH_O;CsJ-CdCdH] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CH2O(25)+C6H7(2278)=S(2330) 6.808975e+03 2.415 17.554
39244. O2(9) + C6H7(2278) ⇔ S(2475) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+8.1+8.2+8.2
Arrhenius(A=(1.08586e+08,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: R_Recombination""")
H298 (kcal/mol) = -10.21
S298 (cal/mol*K) = -33.42
G298 (kcal/mol) = -0.25
! Template reaction: R_Recombination ! Flux pairs: C6H7(2278), S(2475); O2(9), S(2475); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Recombination O2(9)+C6H7(2278)=S(2475) 1.085855e+14 0.108 1.378
39245. O2(9) + C6H7(2278) ⇔ S(2476) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.8+7.8
Arrhenius(A=(5.9277e+07,'m^3/(mol*s)'), n=-0.00388889, Ea=(-0.926059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -10.05
S298 (cal/mol*K) = -27.75
G298 (kcal/mol) = -1.78
! Template reaction: R_Recombination ! Flux pairs: C6H7(2278), S(2476); O2(9), S(2476); ! Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+C6H7(2278)=S(2476) 5.927696e+13 -0.004 -0.221
39114. C6H7(2278) ⇔ C6H7(2437) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+9.6+11.7+12.8
Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859165, Ea=(130.857,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0cx_gamma;doublebond_intra_pri_HCd;radadd_intra_cs] for rate rule [Rn0c6_gamma;doublebond_intra_pri_HCd;radadd_intra_csHCd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 26.43
S298 (cal/mol*K) = 3.10
G298 (kcal/mol) = 25.51
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C6H7(2278), C6H7(2437); ! Estimated using template [Rn0cx_gamma;doublebond_intra_pri_HCd;radadd_intra_cs] for rate rule ! [Rn0c6_gamma;doublebond_intra_pri_HCd;radadd_intra_csHCd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic C6H7(2278)=C6H7(2437) 1.084540e+19 -0.859 31.276
39102. H(11) + C6H6(2428) ⇔ C6H7(2278) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.8+7.4+7.8
Arrhenius(A=(9.221e+08,'cm^3/(mol*s)'), n=1.608, Ea=(4.599,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 67 C6H6-2 + H <=> C6H7-8 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-CdH_Cds-CdH;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -23.53
S298 (cal/mol*K) = -19.24
G298 (kcal/mol) = -17.80
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C6H6(2428), C6H7(2278); H(11), C6H7(2278); ! Matched reaction 67 C6H6-2 + H <=> C6H7-8 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-CdH_Cds-CdH;HJ] ! family: R_Addition_MultipleBond H(11)+C6H6(2428)=C6H7(2278) 9.221000e+08 1.608 4.599
39123. OH(13) + C6H7(2278) ⇔ H2O(15) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;Cpri_Rrad] for rate rule [O_pri_rad;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.27
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -93.20
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); OH(13), H2O(15); ! Estimated using template [O_pri_rad;Cpri_Rrad] for rate rule [O_pri_rad;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(13)+C6H7(2278)=H2O(15)+C6H6(2428) 4.820000e+13 0.000 0.000
39151. HO2(18) + C6H7(2278) ⇔ H2O2(19) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.10
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = -61.94
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); HO2(18), H2O2(19); ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HO2(18)+C6H7(2278)=H2O2(19)+C6H6(2428) 4.820000e+13 0.000 0.000
39239. O2(9) + C6H7(2278) ⇔ HO2(18) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+4.6+4.6+4.6
Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O2b;C/H2/De_Csrad] for rate rule [O2b;C/H2/De_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -25.57
S298 (cal/mol*K) = -2.40
G298 (kcal/mol) = -24.85
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); O2(9), HO2(18); ! Estimated using template [O2b;C/H2/De_Csrad] for rate rule [O2b;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation O2(9)+C6H7(2278)=HO2(18)+C6H6(2428) 4.000000e+10 0.000 0.000
39717. C5H7(239) + C6H7(2278) ⇔ C5H8(433) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -56.46
S298 (cal/mol*K) = -7.40
G298 (kcal/mol) = -54.26
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); C5H7(239), C5H8(433); ! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C5H7(239)+C6H7(2278)=C5H8(433)+C6H6(2428) 5.800000e+12 0.000 -0.130
40151. S(993) + C6H7(2278) ⇔ S(1089) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -62.05
S298 (cal/mol*K) = -8.94
G298 (kcal/mol) = -59.39
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); S(993), S(1089); ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(993)+C6H7(2278)=S(1089)+C6H6(2428) 4.820000e+13 0.000 0.000
40462. C7H15(68) + C6H7(2278) ⇔ C7H16(10) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -77.56
S298 (cal/mol*K) = -12.94
G298 (kcal/mol) = -73.71
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); C7H15(68), C7H16(10); ! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H15(68)+C6H7(2278)=C7H16(10)+C6H6(2428) 2.900000e+12 0.000 0.000
40526. C6H7(2278) + S(1540) ⇔ S(1542) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.66
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -62.17
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); S(1540), S(1542); ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(2278)+S(1540)=S(1542)+C6H6(2428) 4.820000e+13 0.000 0.000
40590. C7H15(67) + C6H7(2278) ⇔ C7H16(10) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.91
S298 (cal/mol*K) = -14.66
G298 (kcal/mol) = -70.55
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); C7H15(67), C7H16(10); ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H15(67)+C6H7(2278)=C7H16(10)+C6H6(2428) 1.026000e+14 -0.350 0.000
40654. C6H7(2278) + S(1583) ⇔ S(1582) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.66
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -62.17
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); S(1583), S(1582); ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(2278)+S(1583)=S(1582)+C6H6(2428) 4.820000e+13 0.000 0.000
41064. C6H7(2278) + S(1589) ⇔ S(1582) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.91
S298 (cal/mol*K) = -13.05
G298 (kcal/mol) = -71.03
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); S(1589), S(1582); ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(2278)+S(1589)=S(1582)+C6H6(2428) 1.026000e+14 -0.350 0.000
41275. C6H7(2278) + S(2298) ⇔ C6H6(2428) + S(2335) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.66
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -62.17
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); S(2298), S(2335); ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(2278)+S(2298)=C6H6(2428)+S(2335) 4.820000e+13 0.000 0.000
41491. S(2475) ⇔ HO2(18) + C6H6(2428) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+5.7+8.3+9.5
Arrhenius(A=(1.91635e+11,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO] for rate rule [R2OO_HDe_HDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = -15.36
S298 (cal/mol*K) = 31.02
G298 (kcal/mol) = -24.60
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(2475), C6H6(2428); S(2475), HO2(18); ! Estimated using template [R2OO] for rate rule [R2OO_HDe_HDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: HO2_Elimination_from_PeroxyRadical S(2475)=HO2(18)+C6H6(2428) 1.916348e+11 0.573 33.310
41649. C7H9(44) + C6H7(2278) ⇔ C7H10(157) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.5+6.5+6.5
Arrhenius(A=(3.88e+12,'cm^3/(mol*s)'), n=0, Ea=(1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/TwoDe;Cpri_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -52.46
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -51.24
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); C7H9(44), C7H10(157); ! Estimated using template [C_rad/H/TwoDe;Cpri_Rrad] for rate rule [C_rad/H/TwoDe;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(44)+C6H7(2278)=C7H10(157)+C6H6(2428) 3.880000e+12 0.000 0.360
41692. C7H9(44) + C6H7(2278) ⇔ C7H10(1) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -54.42
S298 (cal/mol*K) = -23.96
G298 (kcal/mol) = -47.28
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); C7H9(44), C7H10(1); ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+C6H7(2278)=C7H10(1)+C6H6(2428) 3.052000e+12 0.000 -0.550
42161. C7H9(144) + C6H7(2278) ⇔ C7H10(157) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.5
Arrhenius(A=(3.052e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -62.06
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -60.77
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); C7H9(144), C7H10(157); ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(144)+C6H7(2278)=C7H10(157)+C6H6(2428) 3.052000e+12 0.000 -0.550
42458. S(158) + C6H7(2278) ⇔ S(215) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.66
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -62.17
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); S(158), S(215); ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(158)+C6H7(2278)=S(215)+C6H6(2428) 4.820000e+13 0.000 0.000
20379. C4H9(61) + C3H6(1566) ⇔ C7H15(67) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.5+4.3+4.8
Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 238 used for Cds-HH_Cds-Cs\H3/H;CsJ-CsHH Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -22.63
S298 (cal/mol*K) = -33.49
G298 (kcal/mol) = -12.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H6(1566), C7H15(67); C4H9(61), C7H15(67); ! From training reaction 238 used for Cds-HH_Cds-Cs\H3/H;CsJ-CsHH ! Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond C4H9(61)+C3H6(1566)=C7H15(67) 2.130000e+03 2.410 4.750 DUPLICATE
43260. O(12) + C6H7(2278) ⇔ OH(13) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(20000,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [O_atom_triplet;C/H2/De_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.23
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -78.42
! Template reaction: Disproportionation ! Flux pairs: O(12), OH(13); C6H7(2278), C6H6(2428); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [O_atom_triplet;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O(12)+C6H7(2278)=OH(13)+C6H6(2428) 2.000000e+10 0.000 0.000
43277. H(11) + C7H11(139) ⇔ C7H10(121) + H2(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 18 used for H_rad;C/H2/Nd_Csrad Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.65
S298 (cal/mol*K) = -1.26
G298 (kcal/mol) = -70.27
! Template reaction: Disproportionation ! From training reaction 18 used for H_rad;C/H2/Nd_Csrad ! Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(11)+C7H11(139)=C7H10(121)+H2(14) 3.620000e+12 0.000 0.000
43284. H(11) + C7H9(44) ⇔ C7H8(151) + H2(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.0+7.1
Arrhenius(A=(136566,'m^3/(mol*s)'), n=0.595, Ea=(1.06692,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C/H2/Nd_Csrad/H/Cd] + [H_rad;C/H2/Nd_Csrad] for rate rule [H_rad;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = 5.65
G298 (kcal/mol) = -57.82
! Template reaction: Disproportionation ! Flux pairs: H(11), H2(14); C7H9(44), C7H8(151); ! Estimated using average of templates [Y_rad;C/H2/Nd_Csrad/H/Cd] + [H_rad;C/H2/Nd_Csrad] for rate rule [H_rad;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation H(11)+C7H9(44)=C7H8(151)+H2(14) 1.365659e+11 0.595 0.255
43286. H(11) + C7H9(144) ⇔ C7H8(151) + H2(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+4.6+4.6+4.6
Arrhenius(A=(40000,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [H_rad;C/H2/De_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -65.74
S298 (cal/mol*K) = 5.41
G298 (kcal/mol) = -67.35
! Template reaction: Disproportionation ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [H_rad;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation H(11)+C7H9(144)=C7H8(151)+H2(14) 4.000000e+10 0.000 0.000
43288. H(11) + S(993) ⇔ H2(14) + S(1081) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.04e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 36 used for H_rad;C/H/NdNd_Csrad Exact match found for rate rule [H_rad;C/H/NdNd_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -62.38
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -62.55
! Template reaction: Disproportionation ! From training reaction 36 used for H_rad;C/H/NdNd_Csrad ! Exact match found for rate rule [H_rad;C/H/NdNd_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(11)+S(993)=H2(14)+S(1081) 9.040000e+11 0.000 0.000
43291. H(11) + S(1582) ⇔ H2(14) + S(1583) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.0+3.2+3.9
Arrhenius(A=(6.40637e-05,'m^3/(mol*s)'), n=2.8, Ea=(42.6,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;H_rad] + [ROOH_sec;Y_rad] for rate rule [ROOH_sec;H_rad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.00
S298 (cal/mol*K) = 4.04
G298 (kcal/mol) = -17.21
! Template reaction: H_Abstraction ! Flux pairs: S(1582), S(1583); H(11), H2(14); ! Estimated using average of templates [O/H/NonDeO;H_rad] + [ROOH_sec;Y_rad] for rate rule [ROOH_sec;H_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction H(11)+S(1582)=H2(14)+S(1583) 6.406374e+01 2.800 10.182
43294. H(11) + S(1856) ⇔ H2(14) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -77.41
S298 (cal/mol*K) = -1.07
G298 (kcal/mol) = -77.09
! Template reaction: Disproportionation ! Flux pairs: H(11), H2(14); S(1856), S(1947); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(11)+S(1856)=H2(14)+S(1947) 2.000000e+13 0.000 0.000
43298. H(11) + C6H7(2278) ⇔ H2(14) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(20000,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [H_rad;C/H2/De_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -80.67
S298 (cal/mol*K) = -4.33
G298 (kcal/mol) = -79.38
! Template reaction: Disproportionation ! Flux pairs: H(11), H2(14); C6H7(2278), C6H6(2428); ! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] for rate rule [H_rad;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(11)+C6H7(2278)=H2(14)+C6H6(2428) 2.000000e+10 0.000 0.000
43988. S(303) + C6H7(2278) ⇔ S(215) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.91
S298 (cal/mol*K) = -13.05
G298 (kcal/mol) = -71.03
! Template reaction: Disproportionation ! Flux pairs: S(303), C6H6(2428); C6H7(2278), S(215); ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(303)+C6H7(2278)=S(215)+C6H6(2428) 1.026000e+14 -0.350 0.000
44238. S(1071) + C6H7(2278) ⇔ S(1089) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -72.86
S298 (cal/mol*K) = -13.05
G298 (kcal/mol) = -68.98
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(1071)+C6H7(2278)=S(1089)+C6H6(2428) 1.026000e+14 -0.350 0.000
45131. S(349) + C6H7(2278) ⇔ S(407) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -44.89
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -43.15
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(349)+C6H7(2278)=S(407)+C6H6(2428) 1.526000e+12 0.000 -0.550
45422. C4H9(61) + C3H6(1566) ⇔ C7H15(67) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.5+4.3+4.8
Arrhenius(A=(2130,'cm^3/(mol*s)'), n=2.41, Ea=(19.874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 238 used for Cds-HH_Cds-Cs\H3/H;CsJ-CsHH Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -22.63
S298 (cal/mol*K) = -33.49
G298 (kcal/mol) = -12.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4H9(61), C7H15(67); C3H6(1566), C7H15(67); ! From training reaction 238 used for Cds-HH_Cds-Cs\H3/H;CsJ-CsHH ! Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond C4H9(61)+C3H6(1566)=C7H15(67) 2.130000e+03 2.410 4.750 DUPLICATE
43375. O2(9) + C4H9(61) ⇔ S(2777) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.0+5.9+5.9
Arrhenius(A=(3.31799e+09,'m^3/(mol*s)'), n=-1.05294, Ea=(7.23436,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for O2_birad;C_rad/H2/Cs Exact match found for rate rule [C_rad/H2/Cs;O2_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -33.18
S298 (cal/mol*K) = -34.88
G298 (kcal/mol) = -22.78
! Template reaction: R_Recombination ! Flux pairs: C4H9(61), S(2777); O2(9), S(2777); ! From training reaction 1 used for O2_birad;C_rad/H2/Cs ! Exact match found for rate rule [C_rad/H2/Cs;O2_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+C4H9(61)=S(2777) 3.317987e+15 -1.053 1.729
45433. S(2777) ⇔ S(3032) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+7.1+8.6+9.4
Arrhenius(A=(1.788e+07,'s^-1'), n=1.26, Ea=(76.0233,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 260 C4H9O2-13 <=> C4H9O2-14 in intra_H_migration/training This reaction matched rate rule [R5H_SSSS_OCC;O_rad_out;Cs_H_out_H/NonDeC] family: intra_H_migration""")
H298 (kcal/mol) = 10.25
S298 (cal/mol*K) = 4.91
G298 (kcal/mol) = 8.79
! Template reaction: intra_H_migration ! Flux pairs: S(2777), S(3032); ! Matched reaction 260 C4H9O2-13 <=> C4H9O2-14 in intra_H_migration/training ! This reaction matched rate rule [R5H_SSSS_OCC;O_rad_out;Cs_H_out_H/NonDeC] ! family: intra_H_migration S(2777)=S(3032) 1.788000e+07 1.260 18.170
45999. O2(9) + S(3032) ⇔ S(3065) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.54e+12,'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 112 used for O2_birad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -33.02
S298 (cal/mol*K) = -38.02
G298 (kcal/mol) = -21.69
! Template reaction: R_Recombination ! Flux pairs: S(3032), S(3065); O2(9), S(3065); ! From training reaction 112 used for O2_birad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;O2_birad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(3032)=S(3065) 7.540000e+12 0.000 0.000
35632. C7H9(2215) ⇔ C7H9(2287) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+7.3+8.6+9.4
Arrhenius(A=(62296.1,'s^-1'), n=1.86, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;C_rad_out_2H;Cs_H_out_H/Cd] for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_H/Cd] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -26.84
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -25.09
! Template reaction: intra_H_migration ! Flux pairs: C7H9(2215), C7H9(2287); ! Estimated using template [R5H;C_rad_out_2H;Cs_H_out_H/Cd] for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_H/Cd] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration C7H9(2215)=C7H9(2287) 6.229607e+04 1.860 14.200
47328. O2(9) + C7H9(2287) ⇔ S(3179) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+8.1+8.2+8.2
Arrhenius(A=(1.08586e+08,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: R_Recombination""")
H298 (kcal/mol) = -10.21
S298 (cal/mol*K) = -34.79
G298 (kcal/mol) = 0.16
! Template reaction: R_Recombination ! Flux pairs: C7H9(2287), S(3179); O2(9), S(3179); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: R_Recombination O2(9)+C7H9(2287)=S(3179) 1.085855e+14 0.108 1.378
47200. C7H9(2287) ⇔ C7H9(3152) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+9.6+11.7+12.8
Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859165, Ea=(130.857,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0cx_gamma;doublebond_intra_pri_HCd;radadd_intra_cs] for rate rule [Rn0c6_gamma;doublebond_intra_pri_HCd;radadd_intra_csHCd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 26.18
S298 (cal/mol*K) = 1.72
G298 (kcal/mol) = 25.67
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C7H9(2287), C7H9(3152); ! Estimated using template [Rn0cx_gamma;doublebond_intra_pri_HCd;radadd_intra_cs] for rate rule ! [Rn0c6_gamma;doublebond_intra_pri_HCd;radadd_intra_csHCd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic C7H9(2287)=C7H9(3152) 1.084540e+19 -0.859 31.276
47329. O2(9) + C7H9(2287) ⇔ S(3180) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.8+7.8
Arrhenius(A=(5.9277e+07,'m^3/(mol*s)'), n=-0.00388889, Ea=(-0.926059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -10.14
S298 (cal/mol*K) = -30.87
G298 (kcal/mol) = -0.94
! Template reaction: R_Recombination ! Flux pairs: C7H9(2287), S(3180); O2(9), S(3180); ! Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+C7H9(2287)=S(3180) 5.927696e+13 -0.004 -0.221
97. H(11) + CH3(24) ⇔ CH4(4) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.9+7.2+6.7+6.3
log10(k(10 bar)/[mole,m,s]) +8.1+7.7+7.4+7.0
Troe(arrheniusHigh=Arrhenius(A=(1.801e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.93e+24,'cm^6/(mol^2*s)'), n=-2.17, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.124, T3=(1801,'K'), T1=(33.1,'K'), T2=(90000,'K'), efficiencies={Molecule(SMILES="O=C=O"): 2.0, Molecule(SMILES="[C-]#[O+]"): 0.89, Molecule(SMILES="CO"): 3.0, Molecule(SMILES="O"): 3.42, Molecule(SMILES="[Ar]"): 0.36, Molecule(SMILES="C"): 2.0, Molecule(SMILES="C=O"): 2.5, Molecule(SMILES="CC"): 3.0, Molecule(SMILES="N#N"): 0.59, Molecule(SMILES="[O][O]"): 0.59, Molecule(SMILES="[He]"): 0.42})
H298 (kcal/mol) = -104.99
S298 (cal/mol*K) = -29.22
G298 (kcal/mol) = -96.29
! Library reaction: FFCM1(-) ! Flux pairs: H(11), CH4(4); CH3(24), CH4(4); H(11)+CH3(24)(+M)=CH4(4)(+M) 1.801e+14 0.000 0.000 CH4(4)/2.00/ H2O(15)/3.42/ CH2O(25)/2.50/ He(17)/0.42/ N2/0.59/ CO(2)/0.89/ Ar(16)/0.36/ CO2(3)/2.00/ O2(9)/0.59/ LOW/ 7.930e+24 -2.170 0.000 / TROE/ 1.240e-01 1.8e+03 33.1 9e+04 /
98. O(12) + CH3(24) ⇔ H(11) + CH2O(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(5.722e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.61
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = -67.08
! Library reaction: FFCM1(-) ! Flux pairs: CH3(24), CH2O(25); O(12), H(11); O(12)+CH3(24)=H(11)+CH2O(25) 5.722000e+13 0.000 0.000
99. O(12) + CH3(24) ⇔ CO(2) + H(11) + H2(14) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.384e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.94
S298 (cal/mol*K) = 20.99
G298 (kcal/mol) = -75.19
! Library reaction: FFCM1(-) ! Flux pairs: CH3(24), CO(2); O(12), H(11); O(12), H2(14); O(12)+CH3(24)=CO(2)+H(11)+H2(14) 2.384000e+13 0.000 0.000
103. OH(13) + CH3(24) ⇔ H2(14) + CH2O(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.1+6.1+6.1
Arrhenius(A=(2.735e+09,'cm^3/(mol*s)'), n=0.734, Ea=(-2177,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -70.05
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -68.03
! Library reaction: FFCM1(-) ! Flux pairs: CH3(24), CH2O(25); OH(13), H2(14); OH(13)+CH3(24)=H2(14)+CH2O(25) 2.735000e+09 0.734 -2.177
104. HO2(18) + CH3(24) ⇔ CH4(4) + O2(9) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.6+6.8
Arrhenius(A=(126900,'cm^3/(mol*s)'), n=2.228, Ea=(-3022,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -55.89
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -53.63
! Library reaction: FFCM1(-) ! Flux pairs: CH3(24), CH4(4); HO2(18), O2(9); HO2(18)+CH3(24)=CH4(4)+O2(9) 1.269000e+05 2.228 -3.022
107. O2(9) + CH3(24) ⇔ OH(13) + CH2O(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.4+3.7+4.4
Arrhenius(A=(99.77,'cm^3/(mol*s)'), n=2.86, Ea=(9768,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -52.25
S298 (cal/mol*K) = 0.82
G298 (kcal/mol) = -52.50
! Library reaction: FFCM1(-) ! Flux pairs: CH3(24), CH2O(25); O2(9), OH(13); O2(9)+CH3(24)=OH(13)+CH2O(25) 9.977000e+01 2.860 9.768
136. CH4(4) + H(11) ⇔ H2(14) + CH3(24) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.1+6.2+6.9
Arrhenius(A=(478100,'cm^3/(mol*s)'), n=2.5, Ea=(9588,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.79
S298 (cal/mol*K) = 5.65
G298 (kcal/mol) = -0.89
! Library reaction: FFCM1(-) ! Flux pairs: CH4(4), CH3(24); H(11), H2(14); CH4(4)+H(11)=H2(14)+CH3(24) 4.781000e+05 2.500 9.588
137. CH4(4) + O(12) ⇔ OH(13) + CH3(24) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.7+6.6+7.1
Arrhenius(A=(6.786e+08,'cm^3/(mol*s)'), n=1.56, Ea=(8485,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 2.23
S298 (cal/mol*K) = 7.27
G298 (kcal/mol) = 0.07
! Library reaction: FFCM1(-) ! Flux pairs: CH4(4), CH3(24); O(12), OH(13); CH4(4)+O(12)=OH(13)+CH3(24) 6.786000e+08 1.560 8.485
138. CH4(4) + OH(13) ⇔ H2O(15) + CH3(24) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.0+6.6+6.9
Arrhenius(A=(983900,'cm^3/(mol*s)'), n=2.182, Ea=(2446,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.81
S298 (cal/mol*K) = 3.03
G298 (kcal/mol) = -14.71
! Library reaction: FFCM1(-) ! Flux pairs: CH4(4), CH3(24); OH(13), H2O(15); CH4(4)+OH(13)=H2O(15)+CH3(24) 9.839000e+05 2.182 2.446
139. CH4(4) + HO2(18) ⇔ H2O2(19) + CH3(24) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.6+3.6+4.6
Arrhenius(A=(47780,'cm^3/(mol*s)'), n=2.5, Ea=(21000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 17.36
S298 (cal/mol*K) = 2.73
G298 (kcal/mol) = 16.55
! Library reaction: FFCM1(-) ! Flux pairs: CH4(4), CH3(24); HO2(18), H2O2(19); CH4(4)+HO2(18)=H2O2(19)+CH3(24) 4.778000e+04 2.500 21.000
182. C2H2(5) + OH(13) ⇔ CO(2) + CH3(24) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+4.8+5.0+5.2
Arrhenius(A=(614000,'cm^3/(mol*s)'), n=1.62, Ea=(-731,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.80
S298 (cal/mol*K) = 1.66
G298 (kcal/mol) = -55.29
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(5), CO(2); OH(13), CH3(24); C2H2(5)+OH(13)=CO(2)+CH3(24) 6.140000e+05 1.620 -0.731
244. OH(13) + C2H4(34) ⇔ CH3(24) + CH2O(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+3.8+4.3+4.6
Arrhenius(A=(178000,'cm^3/(mol*s)'), n=1.68, Ea=(2060,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.48
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -13.17
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(34), CH2O(25); OH(13), CH3(24); OH(13)+C2H4(34)=CH3(24)+CH2O(25) 1.780000e+05 1.680 2.060
47185. C7H9(2287) ⇔ CH3(24) + C6H6(2428) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.8+10.6+11.6
Arrhenius(A=(2.07e+11,'s^-1'), n=0.83, Ea=(22.8,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 16 C7H9-8 <=> C6H6-2 + CH3 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-CdH_Cds-CdH;CsJ-HHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 13.41
S298 (cal/mol*K) = 30.10
G298 (kcal/mol) = 4.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C7H9(2287), C6H6(2428); C7H9(2287), CH3(24); ! Matched reaction 16 C7H9-8 <=> C6H6-2 + CH3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-CdH_Cds-CdH;CsJ-HHH] ! family: R_Addition_MultipleBond C7H9(2287)=CH3(24)+C6H6(2428) 2.070000e+11 0.830 22.800
49915. H(11) + C7H11(70) ⇔ C7H10(1) + H2(14) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.0+7.1
Arrhenius(A=(136566,'m^3/(mol*s)'), n=0.595, Ea=(1.06692,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C/H2/Nd_Csrad/H/Cd] + [H_rad;C/H2/Nd_Csrad] for rate rule [H_rad;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -60.98
S298 (cal/mol*K) = -14.05
G298 (kcal/mol) = -56.79
! Template reaction: Disproportionation ! Flux pairs: H(11), H2(14); C7H11(70), C7H10(1); ! Estimated using average of templates [Y_rad;C/H2/Nd_Csrad/H/Cd] + [H_rad;C/H2/Nd_Csrad] for rate rule [H_rad;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation H(11)+C7H11(70)=C7H10(1)+H2(14) 1.365659e+11 0.595 0.255
49925. H2(14) + C5H7(239) ⇔ H(11) + C5H8(433) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+0.8+3.3+4.7
Arrhenius(A=(0.1212,'cm^3/(mol*s)'), n=4.34, Ea=(102.332,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 790 used for H2;C_rad/H2/Cd\H_Cd\H2 Exact match found for rate rule [H2;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction Ea raised from 101.3 to 102.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.20
S298 (cal/mol*K) = -3.08
G298 (kcal/mol) = 25.12
! Template reaction: H_Abstraction ! Flux pairs: C5H7(239), C5H8(433); H2(14), H(11); ! From training reaction 790 used for H2;C_rad/H2/Cd\H_Cd\H2 ! Exact match found for rate rule [H2;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction ! Ea raised from 101.3 to 102.3 kJ/mol to match endothermicity of reaction. H2(14)+C5H7(239)=H(11)+C5H8(433) 1.212000e-01 4.340 24.458
49939. H(11) + S(1279) ⇔ H2(14) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -60.19
S298 (cal/mol*K) = 6.42
G298 (kcal/mol) = -62.10
! Template reaction: Disproportionation ! Flux pairs: H(11), H2(14); S(1279), S(1330); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(11)+S(1279)=H2(14)+S(1330) 2.000000e+13 0.000 0.000
49946. C7H11(70) + CH3(24) ⇔ C7H10(1) + CH4(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(56729.9,'m^3/(mol*s)'), n=0.416667, Ea=(0.734524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -61.77
S298 (cal/mol*K) = -19.70
G298 (kcal/mol) = -55.90
! Template reaction: Disproportionation ! Flux pairs: CH3(24), CH4(4); C7H11(70), C7H10(1); ! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+CH3(24)=C7H10(1)+CH4(4) 5.672986e+10 0.417 0.176
49953. CH4(4) + C7H9(44) ⇔ C7H10(1) + CH3(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2+0.0+2.8+4.3
Arrhenius(A=(0.0848,'cm^3/(mol*s)'), n=4.34, Ea=(113.113,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 831 used for C_methane;C_rad/H/CdCs Exact match found for rate rule [C_methane;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: H_Abstraction""")
H298 (kcal/mol) = 27.03
S298 (cal/mol*K) = -13.98
G298 (kcal/mol) = 31.20
! Template reaction: H_Abstraction ! Flux pairs: CH4(4), CH3(24); C7H9(44), C7H10(1); ! From training reaction 831 used for C_methane;C_rad/H/CdCs ! Exact match found for rate rule [C_methane;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: H_Abstraction CH4(4)+C7H9(44)=C7H10(1)+CH3(24) 8.480000e-02 4.340 27.035
50001. CH3(24) + C7H11(139) ⇔ CH4(4) + C7H10(121) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.7+5.8+5.8
Arrhenius(A=(28364.9,'m^3/(mol*s)'), n=0.416667, Ea=(0.734524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -71.44
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -69.38
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(24)+C7H11(139)=CH4(4)+C7H10(121) 2.836493e+10 0.417 0.176
50008. C7H9(44) + CH3(24) ⇔ CH4(4) + C7H8(151) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(56729.9,'m^3/(mol*s)'), n=0.416667, Ea=(0.734524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -56.93
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -56.93
! Template reaction: Disproportionation ! Flux pairs: CH3(24), CH4(4); C7H9(44), C7H8(151); ! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+CH3(24)=CH4(4)+C7H8(151) 5.672986e+10 0.417 0.176
50010. CH3(24) + C7H9(144) ⇔ CH4(4) + C7H8(151) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.5+5.5+5.5
Arrhenius(A=(210738,'m^3/(mol*s)'), n=0.0479167, Ea=(0.130285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [Cs_rad;Cpri_Rrad] for rate rule [C_methyl;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.16227766017 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -66.53
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -66.46
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [Cs_rad;Cpri_Rrad] for rate rule [C_methyl;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.16227766017 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CH3(24)+C7H9(144)=CH4(4)+C7H8(151) 2.107380e+11 0.048 0.031
50015. CH4(4) + C5H7(239) ⇔ CH3(24) + C5H8(433) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.2+0.6+3.2+4.6
Arrhenius(A=(0.112,'cm^3/(mol*s)'), n=4.34, Ea=(104.578,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 830 used for C_methane;C_rad/H2/Cd\H_Cd\H2 Exact match found for rate rule [C_methane;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: H_Abstraction""")
H298 (kcal/mol) = 24.99
S298 (cal/mol*K) = 2.57
G298 (kcal/mol) = 24.23
! Template reaction: H_Abstraction ! Flux pairs: C5H7(239), C5H8(433); CH4(4), CH3(24); ! From training reaction 830 used for C_methane;C_rad/H2/Cd\H_Cd\H2 ! Exact match found for rate rule [C_methane;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: H_Abstraction CH4(4)+C5H7(239)=CH3(24)+C5H8(433) 1.120000e-01 4.340 24.995
50035. CH3(24) + S(1089) ⇔ CH4(4) + S(993) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.1+4.9+5.4
Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 694 used for O/H/OneDeC;C_methyl Exact match found for rate rule [O/H/OneDeC;C_methyl] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -19.41
S298 (cal/mol*K) = -1.04
G298 (kcal/mol) = -19.10
! Template reaction: H_Abstraction ! Flux pairs: S(1089), S(993); CH3(24), CH4(4); ! From training reaction 694 used for O/H/OneDeC;C_methyl ! Exact match found for rate rule [O/H/OneDeC;C_methyl] ! Euclidian distance = 0 ! family: H_Abstraction CH3(24)+S(1089)=CH4(4)+S(993) 8.200000e+05 1.870 6.620
50040. CH3(24) + S(1279) ⇔ CH4(4) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -60.98
S298 (cal/mol*K) = 0.78
G298 (kcal/mol) = -61.21
! Template reaction: Disproportionation ! Flux pairs: CH3(24), CH4(4); S(1279), S(1330); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(24)+S(1279)=CH4(4)+S(1330) 1.692576e+13 -0.250 0.000
50045. CH3(24) + S(993) ⇔ CH4(4) + S(1081) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+5.9+5.8
Arrhenius(A=(1.14422e+07,'m^3/(mol*s)'), n=-0.366667, Ea=(-0.0604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H/NdNd_Csrad] for rate rule [C_methyl;C/H/NdNd_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -63.17
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -61.66
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H/NdNd_Csrad] for rate rule [C_methyl;C/H/NdNd_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(24)+S(993)=CH4(4)+S(1081) 1.144223e+13 -0.367 -0.014
50048. CH4(4) + S(1540) ⇔ CH3(24) + S(1542) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+1.4+3.7+5.0
Arrhenius(A=(0.00445,'cm^3/(mol*s)'), n=4.691, Ea=(83.1277,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(2000,'K'), comment="""From training reaction 209 used for C_methane;OOC Exact match found for rate rule [C_methane;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 16.79
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = 16.32
! Template reaction: H_Abstraction ! Flux pairs: S(1540), S(1542); CH4(4), CH3(24); ! From training reaction 209 used for C_methane;OOC ! Exact match found for rate rule [C_methane;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH4(4)+S(1540)=CH3(24)+S(1542) 4.450000e-03 4.691 19.868
50049. C7H16(10) + CH3(24) ⇔ CH4(4) + C7H15(67) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.1+5.3+6.1
Arrhenius(A=(0.03212,'cm^3/(mol*s)'), n=4.34, Ea=(27.6562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.54
S298 (cal/mol*K) = 4.68
G298 (kcal/mol) = -7.94
! Template reaction: H_Abstraction ! Flux pairs: C7H16(10), C7H15(67); CH3(24), CH4(4); ! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H16(10)+CH3(24)=CH4(4)+C7H15(67) 3.212000e-02 4.340 6.610
50050. CH4(4) + S(1583) ⇔ CH3(24) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+1.4+3.7+5.0
Arrhenius(A=(0.00445,'cm^3/(mol*s)'), n=4.691, Ea=(83.1277,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(2000,'K'), comment="""From training reaction 209 used for C_methane;OOC Exact match found for rate rule [C_methane;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 16.79
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = 16.32
! Template reaction: H_Abstraction ! Flux pairs: S(1583), S(1582); CH4(4), CH3(24); ! From training reaction 209 used for C_methane;OOC ! Exact match found for rate rule [C_methane;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH4(4)+S(1583)=CH3(24)+S(1582) 4.450000e-03 4.691 19.868
50053. CH3(24) + S(1856) ⇔ CH4(4) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -78.20
S298 (cal/mol*K) = -6.71
G298 (kcal/mol) = -76.20
! Template reaction: Disproportionation ! Flux pairs: CH3(24), CH4(4); S(1856), S(1947); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(24)+S(1856)=CH4(4)+S(1947) 1.692576e+13 -0.250 0.000
50060. CH4(4) + S(2298) ⇔ CH3(24) + S(2335) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+1.4+3.7+5.0
Arrhenius(A=(0.00445,'cm^3/(mol*s)'), n=4.691, Ea=(83.1277,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(2000,'K'), comment="""From training reaction 209 used for C_methane;OOC Exact match found for rate rule [C_methane;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 16.79
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = 16.32
! Template reaction: H_Abstraction ! Flux pairs: S(2298), S(2335); CH4(4), CH3(24); ! From training reaction 209 used for C_methane;OOC ! Exact match found for rate rule [C_methane;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH4(4)+S(2298)=CH3(24)+S(2335) 4.450000e-03 4.691 19.868
50063. CH3(24) + C6H7(2278) ⇔ CH4(4) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.2+5.2+5.2
Arrhenius(A=(105369,'m^3/(mol*s)'), n=0.0479167, Ea=(0.130285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [Cs_rad;Cpri_Rrad] for rate rule [C_methyl;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.16227766017 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -81.46
S298 (cal/mol*K) = -9.97
G298 (kcal/mol) = -78.49
! Template reaction: Disproportionation ! Flux pairs: CH3(24), CH4(4); C6H7(2278), C6H6(2428); ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [Cs_rad;Cpri_Rrad] for rate rule [C_methyl;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.16227766017 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(24)+C6H7(2278)=CH4(4)+C6H6(2428) 1.053690e+11 0.048 0.031
50074. C7H16(10) + CH3(24) ⇔ CH4(4) + C7H15(68) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.6+4.8+5.5
Arrhenius(A=(4,'cm^3/(mol*s)'), n=3.57, Ea=(32.2879,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.89
S298 (cal/mol*K) = 2.97
G298 (kcal/mol) = -4.78
! Template reaction: H_Abstraction ! Flux pairs: CH3(24), CH4(4); C7H16(10), C7H15(68); ! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction C7H16(10)+CH3(24)=CH4(4)+C7H15(68) 4.000000e+00 3.570 7.717
50131. CH4(4) + C7H9(144) ⇔ C7H10(157) + CH3(24) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.2+0.5+3.1+4.5
Arrhenius(A=(0.0848,'cm^3/(mol*s)'), n=4.34, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 831 used for C_methane;C_rad/H/CdCs Exact match found for rate rule [C_methane;C_rad/H/CdCs] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: H_Abstraction""")
H298 (kcal/mol) = 19.39
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = 17.72
! Template reaction: H_Abstraction ! Flux pairs: CH4(4), CH3(24); C7H9(144), C7H10(157); ! From training reaction 831 used for C_methane;C_rad/H/CdCs ! Exact match found for rate rule [C_methane;C_rad/H/CdCs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: H_Abstraction CH4(4)+C7H9(144)=C7H10(157)+CH3(24) 8.480000e-02 4.340 24.900
50132. C7H10(157) + CH3(24) ⇔ CH4(4) + C7H9(44) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.0+5.9+6.5
Arrhenius(A=(0.0212,'cm^3/(mol*s)'), n=4.34, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1127 used for C/H2/CdCd;C_methyl Exact match found for rate rule [C/H2/CdCd;C_methyl] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -28.99
S298 (cal/mol*K) = -5.88
G298 (kcal/mol) = -27.24
! Template reaction: H_Abstraction ! Flux pairs: CH3(24), CH4(4); C7H10(157), C7H9(44); ! From training reaction 1127 used for C/H2/CdCd;C_methyl ! Exact match found for rate rule [C/H2/CdCd;C_methyl] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+CH3(24)=CH4(4)+C7H9(44) 2.120000e-02 4.340 1.700
50190. CH4(4) + S(158) ⇔ CH3(24) + S(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+1.4+3.7+5.0
Arrhenius(A=(0.00445,'cm^3/(mol*s)'), n=4.691, Ea=(83.1277,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(2000,'K'), comment="""From training reaction 209 used for C_methane;OOC Exact match found for rate rule [C_methane;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 16.79
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = 16.32
! Template reaction: H_Abstraction ! Flux pairs: CH4(4), CH3(24); S(158), S(215); ! From training reaction 209 used for C_methane;OOC ! Exact match found for rate rule [C_methane;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH4(4)+S(158)=CH3(24)+S(215) 4.450000e-03 4.691 19.868
50194. CH3(24) + S(215) ⇔ CH4(4) + S(303) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.8+5.0+5.8
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(27.6562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.54
S298 (cal/mol*K) = 3.07
G298 (kcal/mol) = -7.46
! Template reaction: H_Abstraction ! Flux pairs: CH3(24), CH4(4); S(215), S(303); ! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH3(24)+S(215)=CH4(4)+S(303) 1.606000e-02 4.340 6.610
50281. CH3(24) + S(1089) ⇔ CH4(4) + S(1071) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.7+4.2+5.2
Arrhenius(A=(1.57935e-08,'m^3/(mol*s)'), n=4.29, Ea=(46.1763,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H2/NonDeC;C_methyl] + [C/H2/NonDeC_5ring;Cs_rad] for rate rule [C/H2/NonDeC_5ring;C_methyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.59
S298 (cal/mol*K) = 3.07
G298 (kcal/mol) = -9.51
! Template reaction: H_Abstraction ! Flux pairs: CH3(24), CH4(4); S(1089), S(1071); ! Estimated using average of templates [C/H2/NonDeC;C_methyl] + [C/H2/NonDeC_5ring;Cs_rad] for rate rule [C/H2/NonDeC_5ring;C_methyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH3(24)+S(1089)=CH4(4)+S(1071) 1.579349e-02 4.290 11.036
50340. CH3(24) + S(1582) ⇔ CH4(4) + S(1589) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.8+5.0+5.8
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(27.6562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.54
S298 (cal/mol*K) = 3.07
G298 (kcal/mol) = -7.46
! Template reaction: H_Abstraction ! Flux pairs: CH3(24), CH4(4); S(1582), S(1589); ! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH3(24)+S(1582)=CH4(4)+S(1589) 1.606000e-02 4.340 6.610
36159. S(2298) ⇔ S(2328) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+6.8+8.4+9.2
Arrhenius(A=(2.85317e+11,'s^-1'), n=0.0609759, Ea=(92.8718,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_cyclic;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn3c6_beta_short;doublebond_intra_pri_HNd_Cs;radadd_intra_O] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -15.05
G298 (kcal/mol) = 8.46
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(2298), S(2328); ! Estimated using template [R6_cyclic;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule ! [Rn3c6_beta_short;doublebond_intra_pri_HNd_Cs;radadd_intra_O] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic S(2298)=S(2328) 2.853166e+11 0.061 22.197
50071. S(3296) ⇔ O2(9) + CH3(24) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+7.5+10.0+11.2
Arrhenius(A=(1.09e+14,'s^-1'), n=0.25, Ea=(33.3,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 0 CH3O2 <=> O2 + CH3 in R_Recombination/training This reaction matched rate rule [C_methyl;O2_birad] family: R_Recombination""")
H298 (kcal/mol) = 32.21
S298 (cal/mol*K) = 33.33
G298 (kcal/mol) = 22.28
! Template reaction: R_Recombination ! Flux pairs: S(3296), CH3(24); S(3296), O2(9); ! Matched reaction 0 CH3O2 <=> O2 + CH3 in R_Recombination/training ! This reaction matched rate rule [C_methyl;O2_birad] ! family: R_Recombination S(3296)=O2(9)+CH3(24) 1.090000e+14 0.250 33.300
26161. S(1909) ⇔ S(1916) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+7.7+9.5+10.6
Arrhenius(A=(175,'s^-1'), n=3.1, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 299 used for R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_OOH/Cs Exact match found for rate rule [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_OOH/Cs] Euclidian distance = 0 family: intra_H_migration""")
H298 (kcal/mol) = 8.54
S298 (cal/mol*K) = 0.77
G298 (kcal/mol) = 8.31
! Template reaction: intra_H_migration ! Flux pairs: S(1909), S(1916); ! From training reaction 299 used for R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_OOH/Cs ! Exact match found for rate rule [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_OOH/Cs] ! Euclidian distance = 0 ! family: intra_H_migration S(1909)=S(1916) 1.750000e+02 3.100 17.500
50894. OH(13) + S(3469) ⇔ S(1916) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.5-1.6+1.9+3.8
Arrhenius(A=(32300,'cm^3/(mol*s)'), n=2.98, Ea=(173.088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-CsCs;YJ] for rate rule [Od_CO-CsCs;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 167.6 to 173.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.05
S298 (cal/mol*K) = -32.80
G298 (kcal/mol) = 49.83
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(3469), S(1916); OH(13), S(1916); ! Estimated using template [Od_CO-CsCs;YJ] for rate rule [Od_CO-CsCs;OJ_pri] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 167.6 to 173.1 kJ/mol to match endothermicity of reaction. OH(13)+S(3469)=S(1916) 3.230000e+04 2.980 41.369
113. CH3(24) + CH3(24) ⇔ H(11) + C2H5(36) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.9+5.7+6.1
Arrhenius(A=(7.621e+12,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 10.59
S298 (cal/mol*K) = -7.27
G298 (kcal/mol) = 12.75
! Library reaction: FFCM1(-) ! Flux pairs: CH3(24), C2H5(36); CH3(24), H(11); CH3(24)+CH3(24)=H(11)+C2H5(36) 7.621000e+12 0.100 10.600
238. H(11) + C2H4(34) ⇔ C2H5(36) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.4+6.4+6.0+5.4
log10(k(10 bar)/[mole,m,s]) +6.4+6.8+6.6+6.2
Troe(arrheniusHigh=Arrhenius(A=(1.232e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1355,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.9e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5769,'cal/mol'), T0=(1,'K')), alpha=1.569, T3=(-9147,'K'), T1=(299,'K'), T2=(152.4,'K'), efficiencies={Molecule(SMILES="O=C=O"): 2.0, Molecule(SMILES="[C-]#[O+]"): 1.5, Molecule(SMILES="CO"): 3.0, Molecule(SMILES="O"): 4.92, Molecule(SMILES="[Ar]"): 0.7, Molecule(SMILES="C"): 2.0, Molecule(SMILES="C=O"): 2.5, Molecule(SMILES="CC"): 3.0, Molecule(SMILES="N#N"): 0.86, Molecule(SMILES="[He]"): 0.7})
H298 (kcal/mol) = -36.04
S298 (cal/mol*K) = -21.74
G298 (kcal/mol) = -29.56
! Library reaction: FFCM1(-) ! Flux pairs: H(11), C2H5(36); C2H4(34), C2H5(36); H(11)+C2H4(34)(+M)=C2H5(36)(+M) 1.232e+09 1.463 1.355 CH2O(25)/2.50/ CH4(4)/2.00/ He(17)/0.70/ CO2(3)/2.00/ N2/0.86/ CO(2)/1.50/ H2O(15)/4.92/ Ar(16)/0.70/ LOW/ 2.900e+39 -6.642 5.769 / TROE/ 1.569e+00 -9.15e+03 299 152 /
249. H(11) + C2H5(36) ⇔ H2(14) + C2H4(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.16
S298 (cal/mol*K) = -1.83
G298 (kcal/mol) = -67.61
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(36), C2H4(34); H(11), H2(14); H(11)+C2H5(36)=H2(14)+C2H4(34) 1.810000e+12 0.000 0.000
250. O(12) + C2H5(36) ⇔ CH3(24) + CH2O(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.42e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -79.20
S298 (cal/mol*K) = 2.12
G298 (kcal/mol) = -79.83
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(36), CH2O(25); O(12), CH3(24); O(12)+C2H5(36)=CH3(24)+CH2O(25) 4.420000e+13 0.000 0.000
252. O(12) + C2H5(36) ⇔ OH(13) + C2H4(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(2.94e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -66.72
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -66.66
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(36), C2H4(34); O(12), OH(13); O(12)+C2H5(36)=OH(13)+C2H4(34) 2.940000e+13 0.000 0.000
253. O2(9) + C2H5(36) ⇔ C2H4(34) + HO2(18) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+4.8+4.9+4.9
Arrhenius(A=(1.355e+07,'cm^3/(mol*s)'), n=1.09, Ea=(-1975,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.06
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = -13.09
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(36), C2H4(34); O2(9), HO2(18); O2(9)+C2H5(36)=C2H4(34)+HO2(18) 1.355000e+07 1.090 -1.975
254. C2H5(36) + CH3(24) ⇔ CH4(4) + C2H4(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.95
S298 (cal/mol*K) = -7.48
G298 (kcal/mol) = -66.72
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(36), C2H4(34); CH3(24), CH4(4); C2H5(36)+CH3(24)=CH4(4)+C2H4(34) 9.000000e+11 0.000 0.000
2977. C2H5(36) + C7H9(44) ⇔ C7H10(1) + C2H4(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(4.71105e+06,'m^3/(mol*s)'), n=-0.116667, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -41.92
S298 (cal/mol*K) = -21.46
G298 (kcal/mol) = -35.52
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H5(36)+C7H9(44)=C7H10(1)+C2H4(34) 4.711045e+12 -0.117 -0.275
3031. C2H5(36) + C7H15(67) ⇔ C7H16(10) + C2H4(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -62.41
S298 (cal/mol*K) = -12.16
G298 (kcal/mol) = -58.78
! Template reaction: Disproportionation ! Flux pairs: C7H15(67), C7H16(10); C2H5(36), C2H4(34); ! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+C7H15(67)=C7H16(10)+C2H4(34) 6.330000e+14 -0.700 0.000
3034. C2H5(36) + C7H15(68) ⇔ C7H16(10) + C2H4(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -65.06
S298 (cal/mol*K) = -10.45
G298 (kcal/mol) = -61.94
! Template reaction: Disproportionation ! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+C7H15(68)=C7H16(10)+C2H4(34) 6.900000e+13 -0.350 0.000
3456. OH(13) + C2H5(36) ⇔ H2O(15) + C2H4(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 13 HO + C2H5 <=> H2O + C2H4 in Disproportionation/training This reaction matched rate rule [O_pri_rad;Cmethyl_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -82.76
S298 (cal/mol*K) = -4.45
G298 (kcal/mol) = -81.43
! Template reaction: Disproportionation ! Flux pairs: OH(13), H2O(15); C2H5(36), C2H4(34); ! Matched reaction 13 HO + C2H5 <=> H2O + C2H4 in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;Cmethyl_Csrad] ! family: Disproportionation OH(13)+C2H5(36)=H2O(15)+C2H4(34) 7.230000e+13 0.000 0.000
3489. C2H5(36) + HO2(18) ⇔ C2H4(34) + H2O2(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.8+7.9
Arrhenius(A=(30034.5,'m^3/(mol*s)'), n=1.00875, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -51.59
S298 (cal/mol*K) = -4.75
G298 (kcal/mol) = -50.17
! Template reaction: Disproportionation ! Flux pairs: HO2(18), H2O2(19); C2H5(36), C2H4(34); ! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+HO2(18)=C2H4(34)+H2O2(19) 3.003453e+10 1.009 -0.600
3769. C2H5(36) + C7H9(144) ⇔ C7H10(157) + C2H4(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(4.71105e+06,'m^3/(mol*s)'), n=-0.116667, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -49.56
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -49.01
! Template reaction: Disproportionation ! Flux pairs: C7H9(144), C2H4(34); C2H5(36), C7H10(157); ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H5(36)+C7H9(144)=C7H10(157)+C2H4(34) 4.711045e+12 -0.117 -0.275
3770. C2H5(36) + C7H9(44) ⇔ C7H10(157) + C2H4(34) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -39.96
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = -39.48
! Template reaction: Disproportionation ! Estimated using an average for rate rule [C_rad/H/TwoDe;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+C7H9(44)=C7H10(157)+C2H4(34) 1.500000e+11 0.000 0.000
6074. C2H5(36) + S(303) ⇔ C2H4(34) + S(215) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -62.41
S298 (cal/mol*K) = -10.55
G298 (kcal/mol) = -59.26
! Template reaction: Disproportionation ! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+S(303)=C2H4(34)+S(215) 6.330000e+14 -0.700 0.000
6081. S(158) + C2H5(36) ⇔ C2H4(34) + S(215) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.8+7.9
Arrhenius(A=(30034.5,'m^3/(mol*s)'), n=1.00875, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -50.41
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation S(158)+C2H5(36)=C2H4(34)+S(215) 3.003453e+10 1.009 -0.600
6858. C2H5(36) + C5H7(239) ⇔ C2H4(34) + C5H8(433) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+7.0
Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -43.96
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -42.49
! Template reaction: Disproportionation ! From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation C2H5(36)+C5H7(239)=C2H4(34)+C5H8(433) 1.374000e+14 -0.350 -0.130
12485. C2H5(36) + S(1071) ⇔ C2H4(34) + S(1089) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -60.36
S298 (cal/mol*K) = -10.55
G298 (kcal/mol) = -57.21
! Template reaction: Disproportionation ! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+S(1071)=C2H4(34)+S(1089) 6.330000e+14 -0.700 0.000
12488. C2H5(36) + S(993) ⇔ C2H4(34) + S(1089) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/OneDe;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -49.55
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -47.63
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/OneDe;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+S(993)=C2H4(34)+S(1089) 7.230000e+13 0.000 0.000
22404. C2H5(36) + S(1589) ⇔ C2H4(34) + S(1582) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -62.41
S298 (cal/mol*K) = -10.55
G298 (kcal/mol) = -59.26
! Template reaction: Disproportionation ! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+S(1589)=C2H4(34)+S(1582) 6.330000e+14 -0.700 0.000
22409. C2H5(36) + S(1583) ⇔ C2H4(34) + S(1582) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.8+7.9
Arrhenius(A=(30034.5,'m^3/(mol*s)'), n=1.00875, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -50.41
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+S(1583)=C2H4(34)+S(1582) 3.003453e+10 1.009 -0.600
23110. C2H5(36) + S(1540) ⇔ C2H4(34) + S(1542) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.8+7.9
Arrhenius(A=(30034.5,'m^3/(mol*s)'), n=1.00875, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -50.41
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+S(1540)=C2H4(34)+S(1542) 3.003453e+10 1.009 -0.600
29731. C2H5(36) + S(349) ⇔ C2H4(34) + S(348) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.8+7.9
Arrhenius(A=(30034.5,'m^3/(mol*s)'), n=1.00875, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -50.41
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+S(349)=C2H4(34)+S(348) 3.003453e+10 1.009 -0.600
34189. C2H5(36) + S(349) ⇔ C2H4(34) + S(407) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.0+6.0
Arrhenius(A=(2.35552e+06,'m^3/(mol*s)'), n=-0.116667, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -32.39
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -31.38
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+S(349)=C2H4(34)+S(407) 2.355523e+12 -0.117 -0.275
38227. C2H5(36) + S(2298) ⇔ C2H4(34) + S(2335) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.8+7.9
Arrhenius(A=(30034.5,'m^3/(mol*s)'), n=1.00875, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -50.41
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+S(2298)=C2H4(34)+S(2335) 3.003453e+10 1.009 -0.600
43248. C2H4(34) + C2H5(36) ⇔ C4H9(61) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.8+4.5+5.0
Arrhenius(A=(4240,'cm^3/(mol*s)'), n=2.41, Ea=(21.171,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 220 C2H4 + C2H5 <=> C4H9-2 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-CsHH] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -21.84
S298 (cal/mol*K) = -31.94
G298 (kcal/mol) = -12.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(34), C4H9(61); C2H5(36), C4H9(61); ! Matched reaction 220 C2H4 + C2H5 <=> C4H9-2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-CsHH] ! family: R_Addition_MultipleBond C2H4(34)+C2H5(36)=C4H9(61) 4.240000e+03 2.410 5.060
50479. S(3387) ⇔ S(2328) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+10.4+11.0+11.3
Arrhenius(A=(3.125e+09,'s^-1'), n=0.76, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_cyclic;doublebond_intra_pri_HCd;radadd_intra_cs] for rate rule [Rn3c6_beta_short;doublebond_intra_pri_HCd;radadd_intra_cs2H] Euclidian distance = 2.2360679775 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -9.28
S298 (cal/mol*K) = -10.88
G298 (kcal/mol) = -6.04
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(3387), S(2328); ! Estimated using template [R6_cyclic;doublebond_intra_pri_HCd;radadd_intra_cs] for rate rule ! [Rn3c6_beta_short;doublebond_intra_pri_HCd;radadd_intra_cs2H] ! Euclidian distance = 2.2360679775 ! family: Intra_R_Add_Endocyclic S(3387)=S(2328) 3.125000e+09 0.760 6.200
41494. O(12) + S(2675) ⇔ S(2475) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.7
Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(-2.91916,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -60.56
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = -51.56
! Template reaction: Birad_R_Recombination ! Flux pairs: S(2675), S(2475); O(12), S(2475); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(12)+S(2675)=S(2475) 5.473844e+10 0.885 -0.698
52783. CH2O(25) + S(2675) ⇔ S(3387) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.7-2.7+0.0+1.3
Arrhenius(A=(228035,'m^3/(mol*s)'), n=0, Ea=(153.72,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;OJ-Cs] for rate rule [Od_CO-HH;OJ-Cs] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 150.1 to 153.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.88
S298 (cal/mol*K) = -36.14
G298 (kcal/mol) = 46.65
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH2O(25), S(3387); S(2675), S(3387); ! Estimated using template [R_R;OJ-Cs] for rate rule [Od_CO-HH;OJ-Cs] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 150.1 to 153.7 kJ/mol to match endothermicity of reaction. CH2O(25)+S(2675)=S(3387) 2.280351e+11 0.000 36.740
52897. O(12) + C6H7(2278) ⇔ S(2675) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-0.4+2.7+4.3
Arrhenius(A=(83156.7,'m^3/(mol*s)'), n=1.09561, Ea=(163.888,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/OneDeC;O_birad] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -68.77
S298 (cal/mol*K) = -31.14
G298 (kcal/mol) = -59.49
! Template reaction: Birad_R_Recombination ! Flux pairs: C6H7(2278), S(2675); O(12), S(2675); ! Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/OneDeC;O_birad] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination O(12)+C6H7(2278)=S(2675) 8.315673e+10 1.096 39.170
52877. S(3620) ⇔ S(2675) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+4.8+7.4+8.6
Arrhenius(A=(8.21347e+10,'s^-1'), n=0.43, Ea=(141.419,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_SMSM;multiplebond_intra;radadd_intra_cs2H] for rate rule [R7_SMSM_CO;carbonylbond_intra_H;radadd_intra_cs2H] Euclidian distance = 2.2360679775 family: Intra_R_Add_Exocyclic""")
H298 (kcal/mol) = 21.51
S298 (cal/mol*K) = -11.29
G298 (kcal/mol) = 24.87
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(3620), S(2675); ! Estimated using template [R7_SMSM;multiplebond_intra;radadd_intra_cs2H] for rate rule [R7_SMSM_CO;carbonylbond_intra_H;radadd_intra_cs2H] ! Euclidian distance = 2.2360679775 ! family: Intra_R_Add_Exocyclic S(3620)=S(2675) 8.213470e+10 0.430 33.800
52916. CO(2) + C5H7(239) ⇔ S(3620) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.1-9.5-3.7-0.8
Arrhenius(A=(0.236794,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;R_H] for rate rule [CO;Cd_pri] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = -32.03
G298 (kcal/mol) = 7.51
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CO(2), S(3620); C5H7(239), S(3620); ! Estimated using template [CO;R_H] for rate rule [CO;Cd_pri] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,2_Insertion_CO CO(2)+C5H7(239)=S(3620) 2.367939e+05 2.368 72.970
53137. O2(9) + S(3620) ⇔ S(3736) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.8+7.8
Arrhenius(A=(5.9277e+07,'m^3/(mol*s)'), n=-0.00388889, Ea=(-0.926059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -8.68
S298 (cal/mol*K) = -27.49
G298 (kcal/mol) = -0.49
! Template reaction: R_Recombination ! Flux pairs: S(3620), S(3736); O2(9), S(3736); ! Estimated using template [C_rad/H/CdCd;Y_rad] for rate rule [C_rad/H/CdCd;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(3620)=S(3736) 5.927696e+13 -0.004 -0.221
56552. CO(2) + S(437) ⇔ S(3736) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.1-9.5-3.7-0.8
Arrhenius(A=(0.236794,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;R_H] for rate rule [CO;Cd_pri] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = -32.03
G298 (kcal/mol) = 7.51
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CO(2), S(3736); S(437), S(3736); ! Estimated using template [CO;R_H] for rate rule [CO;Cd_pri] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,2_Insertion_CO CO(2)+S(437)=S(3736) 2.367939e+05 2.368 72.970
53139. O2(9) + S(3620) ⇔ S(3737) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.9+6.8+6.8
Arrhenius(A=(6.34662e+06,'m^3/(mol*s)'), n=-0.0521589, Ea=(-5.03536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O2_birad] + [C_rad/H/TwoDe;Y_rad] for rate rule [C_rad/H/TwoDe;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -10.33
S298 (cal/mol*K) = -30.03
G298 (kcal/mol) = -1.39
! Template reaction: R_Recombination ! Flux pairs: S(3620), S(3737); O2(9), S(3737); ! Estimated using average of templates [C_sec_rad;O2_birad] + [C_rad/H/TwoDe;Y_rad] for rate rule [C_rad/H/TwoDe;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(3620)=S(3737) 6.346620e+12 -0.052 -1.203
59134. CO(2) + S(436) ⇔ S(3737) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.2-11.6-5.2-2.0
Arrhenius(A=(1.532e+06,'cm^3/(mol*s)'), n=2.07, Ea=(343.925,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_sec] for rate rule [CO;C/H2/OneDeO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -2.31
S298 (cal/mol*K) = -31.97
G298 (kcal/mol) = 7.21
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CO(2), S(3737); S(436), S(3737); ! Estimated using template [CO;C_sec] for rate rule [CO;C/H2/OneDeO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO CO(2)+S(436)=S(3737) 1.532000e+06 2.070 82.200
3468. S(500) ⇔ C2H4(34) + HO2(18) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+6.2+8.7+10.0
Arrhenius(A=(4.68e+07,'s^-1'), n=1.69, Ea=(124.683,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2 C2H5O2 <=> C2H4 + HO2 in HO2_Elimination_from_PeroxyRadical/training This reaction matched rate rule [R2OO_2H_2H] family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 20.58
S298 (cal/mol*K) = 33.01
G298 (kcal/mol) = 10.74
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(500), HO2(18); S(500), C2H4(34); ! Matched reaction 2 C2H5O2 <=> C2H4 + HO2 in HO2_Elimination_from_PeroxyRadical/training ! This reaction matched rate rule [R2OO_2H_2H] ! family: HO2_Elimination_from_PeroxyRadical S(500)=C2H4(34)+HO2(18) 4.680000e+07 1.690 29.800 DUPLICATE
51112. S(500) ⇔ O2(9) + C2H5(36) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+6.9+9.1+10.1
Arrhenius(A=(9.49e+21,'s^-1'), n=-2.41, Ea=(35.8,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 1 C2H5O2 <=> O2 + C2H5 in R_Recombination/training This reaction matched rate rule [C_rad/H2/Cs;O2_birad] family: R_Recombination""")
H298 (kcal/mol) = 33.64
S298 (cal/mol*K) = 32.92
G298 (kcal/mol) = 23.83
! Template reaction: R_Recombination ! Flux pairs: S(500), C2H5(36); S(500), O2(9); ! Matched reaction 1 C2H5O2 <=> O2 + C2H5 in R_Recombination/training ! This reaction matched rate rule [C_rad/H2/Cs;O2_birad] ! family: R_Recombination S(500)=O2(9)+C2H5(36) 9.490000e+21 -2.410 35.800
59148. S(500) ⇔ C2H4(34) + HO2(18) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+6.2+8.7+10.0
Arrhenius(A=(4.68e+07,'s^-1'), n=1.69, Ea=(124.683,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2 C2H5O2 <=> C2H4 + HO2 in HO2_Elimination_from_PeroxyRadical/training This reaction matched rate rule [R2OO_2H_2H] family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 20.58
S298 (cal/mol*K) = 33.01
G298 (kcal/mol) = 10.74
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(500), C2H4(34); S(500), HO2(18); ! Matched reaction 2 C2H5O2 <=> C2H4 + HO2 in HO2_Elimination_from_PeroxyRadical/training ! This reaction matched rate rule [R2OO_2H_2H] ! family: HO2_Elimination_from_PeroxyRadical S(500)=C2H4(34)+HO2(18) 4.680000e+07 1.690 29.800 DUPLICATE
53135. O2(9) + S(3620) ⇔ S(3735) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+6.8+6.9
Arrhenius(A=(182965,'m^3/(mol*s)'), n=0.489115, Ea=(-0.453403,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri_rad;O2_birad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -31.47
G298 (kcal/mol) = -0.68
! Template reaction: R_Recombination ! Flux pairs: S(3620), S(3735); O2(9), S(3735); ! Estimated using average of templates [C_pri_rad;O2_birad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(3620)=S(3735) 1.829652e+11 0.489 -0.108
59205. CO(2) + S(436) ⇔ S(3735) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.4-9.8-4.0-1.1
Arrhenius(A=(0.118397,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;R_H] for rate rule [CO;Cd_pri] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = -33.41
G298 (kcal/mol) = 7.92
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CO(2), S(3735); S(436), S(3735); ! Estimated using template [CO;R_H] for rate rule [CO;Cd_pri] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO CO(2)+S(436)=S(3735) 1.183970e+05 2.368 72.970
52914. S(3620) ⇔ S(3653) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+7.5+8.9+9.7
Arrhenius(A=(5.16404e+09,'s^-1'), n=0.622603, Ea=(78.7572,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R7_SDSD_D;multiplebond_intra;radadd_intra_cs2H] + [R7_SDSD_D;carbonyl_intra_H;radadd_intra] for rate rule [R7_SDSD_D;carbonyl_intra_H;radadd_intra_cs2H] Euclidian distance = 2.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -1.58
S298 (cal/mol*K) = -29.61
G298 (kcal/mol) = 7.24
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(3620), S(3653); ! Estimated using average of templates [R7_SDSD_D;multiplebond_intra;radadd_intra_cs2H] + [R7_SDSD_D;carbonyl_intra_H;radadd_intra] for rate rule ! [R7_SDSD_D;carbonyl_intra_H;radadd_intra_cs2H] ! Euclidian distance = 2.0 ! family: Intra_R_Add_Endocyclic S(3620)=S(3653) 5.164041e+09 0.623 18.823
59131. S(3737) ⇔ S(3964) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+5.8+7.3+8.1
Arrhenius(A=(2.76476e+07,'s^-1'), n=0.815689, Ea=(78.927,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_linear;doublebond_intra_pri_2H;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -14.93
S298 (cal/mol*K) = -23.35
G298 (kcal/mol) = -7.97
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(3737), S(3964); ! Estimated using template [R7_linear;doublebond_intra_pri_2H;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(3737)=S(3964) 2.764762e+07 0.816 18.864
59201. S(3735) ⇔ S(3964) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+11.1+12.7+13.5
Arrhenius(A=(4.54269e+17,'s^-1'), n=-0.500262, Ea=(96.3509,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;doublebond_intra_pri_HDe;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_HCO;radadd_intra_O] Euclidian distance = 1.73205080757 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -15.20
S298 (cal/mol*K) = -21.90
G298 (kcal/mol) = -8.67
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(3735), S(3964); ! Estimated using template [R7;doublebond_intra_pri_HDe;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_HCO;radadd_intra_O] ! Euclidian distance = 1.73205080757 ! family: Intra_R_Add_Endocyclic S(3735)=S(3964) 4.542695e+17 -0.500 23.028
3482. HO2(18) + C5H7(239) ⇔ S(504) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.74095e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_rad/NonDe] for rate rule [C_rad/H2/Cd;O_rad/NonDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -49.16
S298 (cal/mol*K) = -36.06
G298 (kcal/mol) = -38.41
! Template reaction: R_Recombination ! Flux pairs: C5H7(239), S(504); HO2(18), S(504); ! Estimated using template [Cs_rad;O_rad/NonDe] for rate rule [C_rad/H2/Cd;O_rad/NonDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination HO2(18)+C5H7(239)=S(504) 1.740953e+13 0.000 0.000
3958. C7H15(67) + S(504) ⇔ C7H16(10) + S(436) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.1+4.8+5.3
Arrhenius(A=(6.64811e-12,'m^3/(mol*s)'), n=4.90568, Ea=(-10.3073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -6.29
G298 (kcal/mol) = -8.38
! Template reaction: H_Abstraction ! Flux pairs: S(504), S(436); C7H15(67), C7H16(10); ! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction C7H15(67)+S(504)=C7H16(10)+S(436) 6.648107e-06 4.906 -2.464
3959. C7H15(68) + S(504) ⇔ C7H16(10) + S(436) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.2+4.9+5.4
Arrhenius(A=(6.3914e-10,'m^3/(mol*s)'), n=4.35167, Ea=(-7.26621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] Euclidian distance = 0 family: H_Abstraction Ea raised from -7.3 to -7.3 kJ/mol.""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -4.57
G298 (kcal/mol) = -11.54
! Template reaction: H_Abstraction ! Flux pairs: S(504), S(436); C7H15(68), C7H16(10); ! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -7.3 to -7.3 kJ/mol. C7H15(68)+S(504)=C7H16(10)+S(436) 6.391396e-04 4.352 -1.737
14351. C7H10(157) + S(436) ⇔ C7H9(144) + S(504) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -1.40
! Template reaction: H_Abstraction ! Flux pairs: S(436), S(504); C7H10(157), C7H9(144); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+S(436)=C7H9(144)+S(504) 2.964000e-02 4.313 8.016
14352. C7H10(157) + S(436) ⇔ C7H9(44) + S(504) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.20
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -10.93
! Template reaction: H_Abstraction ! Flux pairs: S(436), S(504); C7H10(157), C7H9(44); ! Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+S(436)=C7H9(44)+S(504) 1.482000e-02 4.313 8.016
31999. OH(13) + S(504) ⇔ H2O(15) + S(436) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.1+6.1
Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.82841,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 206 used for O/H/NonDeO;O_pri_rad Exact match found for rate rule [O/H/NonDeO;O_pri_rad] Euclidian distance = 0 family: H_Abstraction Ea raised from -1.8 to -1.8 kJ/mol.""")
H298 (kcal/mol) = -30.60
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -31.03
! Template reaction: H_Abstraction ! Flux pairs: S(504), S(436); OH(13), H2O(15); ! From training reaction 206 used for O/H/NonDeO;O_pri_rad ! Exact match found for rate rule [O/H/NonDeO;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -1.8 to -1.8 kJ/mol. OH(13)+S(504)=H2O(15)+S(436) 1.100000e+12 0.000 -0.437
35262. S(504) + S(1583) ⇔ S(436) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;OOC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(504), S(436); S(1583), S(1582); ! Estimated using an average for rate rule [O/H/NonDeO;OOC] ! Euclidian distance = 0 ! family: H_Abstraction S(504)+S(1583)=S(436)+S(1582) 9.200000e-02 3.960 6.630
35265. S(504) + S(1589) ⇔ S(436) + S(1582) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.1+4.8+5.3
Arrhenius(A=(6.64811e-12,'m^3/(mol*s)'), n=4.90568, Ea=(-10.3073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -8.86
! Template reaction: H_Abstraction ! Flux pairs: S(504), S(436); S(1589), S(1582); ! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction S(504)+S(1589)=S(436)+S(1582) 6.648107e-06 4.906 -2.464
37914. C2H2(5) + S(504) ⇔ S(2335) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9-3.8-1.2+0.2
Arrhenius(A=(2.44e-07,'m^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [diene_out;diene_in_2H;yne] for rate rule [diene_out;diene_in_2H;yne_unsub_unsub] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Diels_alder_addition""")
H298 (kcal/mol) = -54.90
S298 (cal/mol*K) = -42.72
G298 (kcal/mol) = -42.17
! Template reaction: Diels_alder_addition ! Flux pairs: C2H2(5), S(2335); S(504), S(2335); ! Estimated using template [diene_out;diene_in_2H;yne] for rate rule [diene_out;diene_in_2H;yne_unsub_unsub] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Diels_alder_addition C2H2(5)+S(504)=S(2335) 2.440000e-01 2.980 28.100
62703. H(11) + S(436) ⇔ S(504) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.4+7.5
Arrhenius(A=(8.85448e+06,'m^3/(mol*s)'), n=0.215594, Ea=(6.38946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] Euclidian distance = 1.0 family: R_Recombination""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.61
G298 (kcal/mol) = -79.97
! Template reaction: R_Recombination ! Flux pairs: H(11), S(504); S(436), S(504); ! Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] ! Euclidian distance = 1.0 ! family: R_Recombination H(11)+S(436)=S(504) 8.854475e+12 0.216 1.527
62759. HO2(18) + S(504) ⇔ H2O2(19) + S(436) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(42.7019,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 0.57
S298 (cal/mol*K) = 1.12
G298 (kcal/mol) = 0.23
! Template reaction: H_Abstraction ! Flux pairs: HO2(18), H2O2(19); S(504), S(436); ! From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO ! Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] ! Euclidian distance = 0 ! family: H_Abstraction HO2(18)+S(504)=H2O2(19)+S(436) 4.100000e+04 2.500 10.206
62794. C7H11(70) + S(436) ⇔ C7H10(1) + S(504) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -44.97
S298 (cal/mol*K) = -18.09
G298 (kcal/mol) = -39.58
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+S(436)=C7H10(1)+S(504) 9.640000e+13 0.000 0.000
62809. HO2(18) + S(436) ⇔ O2(9) + S(504) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.5+5.4+5.3
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-8.1588,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 244 used for Orad_O_H;OOC Exact match found for rate rule [Orad_O_H;OOC] Euclidian distance = 0 family: H_Abstraction Ea raised from -8.2 to -8.2 kJ/mol.""")
H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = -5.97
G298 (kcal/mol) = -37.32
! Template reaction: H_Abstraction ! Flux pairs: HO2(18), O2(9); S(436), S(504); ! From training reaction 244 used for Orad_O_H;OOC ! Exact match found for rate rule [Orad_O_H;OOC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -8.2 to -8.2 kJ/mol. HO2(18)+S(436)=O2(9)+S(504) 1.200000e+11 0.000 -1.950
62940. C7H11(139) + S(436) ⇔ C7H10(121) + S(504) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.64
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -53.06
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(139)+S(436)=C7H10(121)+S(504) 4.820000e+13 0.000 0.000
63014. C7H9(44) + S(436) ⇔ C7H8(151) + S(504) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -40.13
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -40.61
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+S(436)=C7H8(151)+S(504) 9.640000e+13 0.000 0.000
63026. C7H9(144) + S(436) ⇔ C7H8(151) + S(504) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -49.73
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -50.14
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(144)+S(436)=C7H8(151)+S(504) 9.640000e+13 0.000 0.000
63036. C2H5(36) + S(436) ⇔ C2H4(34) + S(504) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.8+7.9
Arrhenius(A=(30034.5,'m^3/(mol*s)'), n=1.00875, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -50.41
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+S(436)=C2H4(34)+S(504) 3.003453e+10 1.009 -0.600
63095. C5H8(433) + S(436) ⇔ C5H7(239) + S(504) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.1+4.6+5.5
Arrhenius(A=(1.73499e-09,'m^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -7.91
! Template reaction: H_Abstraction ! Flux pairs: C5H8(433), C5H7(239); S(436), S(504); ! Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C5H8(433)+S(436)=C5H7(239)+S(504) 1.734990e-03 4.650 9.780
63403. S(436) + S(1089) ⇔ S(993) + S(504) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.61
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -2.78
! Template reaction: H_Abstraction ! Flux pairs: S(1089), S(993); S(436), S(504); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(436)+S(1089)=S(993)+S(504) 9.200000e-02 3.960 6.630
63490. S(1279) + S(436) ⇔ S(504) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -44.19
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = -44.90
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1279)+S(436)=S(504)+S(1330) 1.210000e+13 0.000 0.000
63536. S(993) + S(436) ⇔ S(1081) + S(504) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.38
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -45.34
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(993)+S(436)=S(1081)+S(504) 1.210000e+13 0.000 0.000
63577. S(436) + S(1542) ⇔ S(504) + S(1540) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(1542), S(1540); S(436), S(504); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(436)+S(1542)=S(504)+S(1540) 9.200000e-02 3.960 6.630
63758. S(436) + S(1856) ⇔ S(504) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -61.40
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -59.88
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(436)+S(1856)=S(504)+S(1947) 1.210000e+13 0.000 0.000
63825. S(436) + S(2335) ⇔ S(504) + S(2298) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(2335), S(2298); S(436), S(504); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(436)+S(2335)=S(504)+S(2298) 9.200000e-02 3.960 6.630
63870. S(436) + C6H7(2278) ⇔ S(504) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.66
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -62.17
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(436)+C6H7(2278)=S(504)+C6H6(2428) 4.820000e+13 0.000 0.000
3933. O(12) + C5H7O(555) ⇔ S(436) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.7
Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(-2.91916,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -59.43
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -49.68
! Template reaction: Birad_R_Recombination ! Flux pairs: C5H7O(555), S(436); O(12), S(436); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(12)+C5H7O(555)=S(436) 5.473844e+10 0.885 -0.698
39094. C2H2(5) + C5H7O(555) ⇔ S(2330) Diels_alder_addition
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9-3.8-1.2+0.2
Arrhenius(A=(2.44e-07,'m^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [diene_out;diene_in_2H;yne] for rate rule [diene_out;diene_in_2H;yne_unsub_unsub] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Diels_alder_addition""")
H298 (kcal/mol) = -54.90
S298 (cal/mol*K) = -42.72
G298 (kcal/mol) = -42.17
! Template reaction: Diels_alder_addition ! Flux pairs: C2H2(5), S(2330); C5H7O(555), S(2330); ! Estimated using template [diene_out;diene_in_2H;yne] for rate rule [diene_out;diene_in_2H;yne_unsub_unsub] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Diels_alder_addition C2H2(5)+C5H7O(555)=S(2330) 2.440000e-01 2.980 28.100
62702. OH(13) + C5H7O(555) ⇔ S(504) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 103 used for O_pri_rad;O_rad/NonDe Exact match found for rate rule [O_pri_rad;O_rad/NonDe] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -44.87
S298 (cal/mol*K) = -38.39
G298 (kcal/mol) = -33.43
! Template reaction: R_Recombination ! Flux pairs: OH(13), S(504); C5H7O(555), S(504); ! From training reaction 103 used for O_pri_rad;O_rad/NonDe ! Exact match found for rate rule [O_pri_rad;O_rad/NonDe] ! Euclidian distance = 0 ! family: R_Recombination OH(13)+C5H7O(555)=S(504) 2.000000e+13 0.000 0.000
64255. O(12) + C5H7(239) ⇔ C5H7O(555) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2-0.4+2.7+4.3
Arrhenius(A=(83156.7,'m^3/(mol*s)'), n=1.09561, Ea=(163.888,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cd;O_birad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -69.75
S298 (cal/mol*K) = -25.28
G298 (kcal/mol) = -62.21
! Template reaction: Birad_R_Recombination ! Flux pairs: C5H7(239), C5H7O(555); O(12), C5H7O(555); ! Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cd;O_birad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination O(12)+C5H7(239)=C5H7O(555) 8.315673e+10 1.096 39.170
64242. C5H7O(555) ⇔ S(4409) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+9.8+10.4+10.8
Arrhenius(A=(1.658e+09,'s^-1'), n=0.699, Ea=(29.5516,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSMS;Y_rad_out;Cd_H_out_doubleC] for rate rule [R5H_SSMS;O_rad_out;Cd_H_out_doubleC] Euclidian distance = 1.41421356237 family: intra_H_migration""")
H298 (kcal/mol) = -11.25
S298 (cal/mol*K) = -3.43
G298 (kcal/mol) = -10.23
! Template reaction: intra_H_migration ! Flux pairs: C5H7O(555), S(4409); ! Estimated using template [R5H_RSMS;Y_rad_out;Cd_H_out_doubleC] for rate rule [R5H_SSMS;O_rad_out;Cd_H_out_doubleC] ! Euclidian distance = 1.41421356237 ! family: intra_H_migration C5H7O(555)=S(4409) 1.658000e+09 0.699 7.063
66187. O2(9) + S(4409) ⇔ S(4601) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.4+8.5+8.5
Arrhenius(A=(1.2234e+15,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad/Cd;Y_rad] for rate rule [Cd_rad/Cd;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -26.34
S298 (cal/mol*K) = -29.09
G298 (kcal/mol) = -17.68
! Template reaction: R_Recombination ! Flux pairs: S(4409), S(4601); O2(9), S(4601); ! Estimated using template [Cd_rad/Cd;Y_rad] for rate rule [Cd_rad/Cd;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(4409)=S(4601) 1.223400e+15 -0.152 1.003
66188. S(4601) ⇔ S(4602) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+9.1+10.2+10.8
Arrhenius(A=(7.1786e+12,'s^-1'), n=-0.0937843, Ea=(66.7967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_2H_secDe;radadd_intra] for rate rule [R4_S_D;doublebond_intra_2H_secDe;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Exocyclic""")
H298 (kcal/mol) = 11.43
S298 (cal/mol*K) = -6.89
G298 (kcal/mol) = 13.48
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(4601), S(4602); ! Estimated using template [R4_S_D;doublebond_intra_2H_secDe;radadd_intra] for rate rule [R4_S_D;doublebond_intra_2H_secDe;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Exocyclic S(4601)=S(4602) 7.178603e+12 -0.094 15.965
66185. O2(9) + S(4409) ⇔ S(4600) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.8+7.9+7.9
Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -14.90
S298 (cal/mol*K) = -27.18
G298 (kcal/mol) = -6.80
! Template reaction: R_Recombination ! Flux pairs: S(4409), S(4600); O2(9), S(4600); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(4409)=S(4600) 5.429276e+13 0.108 1.378
66208. O(12) + S(4621) ⇔ S(4601) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.7
Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(-2.91916,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -25.86
S298 (cal/mol*K) = -27.46
G298 (kcal/mol) = -17.68
! Template reaction: Birad_R_Recombination ! Flux pairs: S(4621), S(4601); O(12), S(4601); ! Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination O(12)+S(4621)=S(4601) 5.473844e+10 0.885 -0.698
72857. O(12) + S(4409) ⇔ S(4621) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.5-0.7+2.4+4.0
Arrhenius(A=(41578.4,'m^3/(mol*s)'), n=1.09561, Ea=(163.888,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/OneDe;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -119.60
S298 (cal/mol*K) = -29.55
G298 (kcal/mol) = -110.80
! Template reaction: Birad_R_Recombination ! Flux pairs: S(4409), S(4621); O(12), S(4621); ! Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/OneDe;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(12)+S(4409)=S(4621) 4.157836e+10 1.096 39.170
72896. C7H10(157) + O(12) ⇔ OH(13) + C7H9(144) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.1+6.0+6.6
Arrhenius(A=(5.5448e-06,'m^3/(mol*s)'), n=3.69217, Ea=(14.3081,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.16
S298 (cal/mol*K) = 1.63
G298 (kcal/mol) = -17.65
! Template reaction: H_Abstraction ! Flux pairs: O(12), OH(13); C7H10(157), C7H9(144); ! Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+O(12)=OH(13)+C7H9(144) 5.544804e+00 3.692 3.420
72910. O(12) + S(215) ⇔ S(158) + OH(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 205 used for O/H/NonDeO;O_atom_triplet Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 5.66
G298 (kcal/mol) = -16.25
! Template reaction: H_Abstraction ! Flux pairs: O(12), OH(13); S(215), S(158); ! From training reaction 205 used for O/H/NonDeO;O_atom_triplet ! Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] ! Euclidian distance = 0 ! family: H_Abstraction O(12)+S(215)=S(158)+OH(13) 8.700000e+12 0.000 4.750
72914. O(12) + S(215) ⇔ OH(13) + S(303) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.5+5.1+6.0
Arrhenius(A=(0.00110935,'m^3/(mol*s)'), n=3.19, Ea=(59.0662,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 10.34
G298 (kcal/mol) = -7.39
! Template reaction: H_Abstraction ! Flux pairs: O(12), OH(13); S(215), S(303); ! Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction O(12)+S(215)=OH(13)+S(303) 1.109346e+03 3.190 14.117
72930. O(12) + S(1089) ⇔ OH(13) + S(1071) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.8+5.4+6.3
Arrhenius(A=(0.00221869,'m^3/(mol*s)'), n=3.19, Ea=(59.0662,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/NonDeC;O_atom_triplet] for rate rule [C/H2/NonDeC_5ring;O_atom_triplet] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.36
S298 (cal/mol*K) = 10.34
G298 (kcal/mol) = -9.44
! Template reaction: H_Abstraction ! Flux pairs: O(12), OH(13); S(1089), S(1071); ! Estimated using template [C/H2/NonDeC;O_atom_triplet] for rate rule [C/H2/NonDeC_5ring;O_atom_triplet] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction O(12)+S(1089)=OH(13)+S(1071) 2.218692e+03 3.190 14.117
73291. C7H10(1) + S(436) ⇔ C7H9(44) + S(504) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.24
S298 (cal/mol*K) = 15.59
G298 (kcal/mol) = -14.89
! Template reaction: H_Abstraction ! Flux pairs: C7H10(1), C7H9(44); S(436), S(504); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(436)=C7H9(44)+S(504) 2.964000e-02 4.313 8.016
73190. O2(9) + S(4621) ⇔ S(5302) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+5.9+6.0
Arrhenius(A=(1068.42,'m^3/(mol*s)'), n=0.903354, Ea=(-0.564765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O2_birad] for rate rule [C_rad/H2/CO;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -14.81
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = -6.16
! Template reaction: R_Recombination ! Flux pairs: S(4621), S(5302); O2(9), S(5302); ! Estimated using template [C_pri_rad;O2_birad] for rate rule [C_rad/H2/CO;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(4621)=S(5302) 1.068422e+09 0.903 -0.135
75878. S(5302) ⇔ S(5534) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+8.9+9.4+9.7
Arrhenius(A=(1.72e+06,'s^-1'), n=1.2, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra] for rate rule [R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Exocyclic""")
H298 (kcal/mol) = -1.37
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = 0.33
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(5302), S(5534); ! Estimated using template [R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra] for rate rule [R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Exocyclic S(5302)=S(5534) 1.720000e+06 1.200 4.300
72861. S(4621) ⇔ S(5200) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+6.9+8.5+9.4
Arrhenius(A=(423178,'s^-1'), n=1.77, Ea=(78.0316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSMS;C_rad_out_2H;Cs_H_out] for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_H/NonDeO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration""")
H298 (kcal/mol) = -13.42
S298 (cal/mol*K) = -7.04
G298 (kcal/mol) = -11.33
! Template reaction: intra_H_migration ! Flux pairs: S(4621), S(5200); ! Estimated using template [R5H_SSMS;C_rad_out_2H;Cs_H_out] for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_H/NonDeO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration S(4621)=S(5200) 4.231784e+05 1.770 18.650
77184. C7H16(10) + H(11) ⇔ H2(14) + C7H15(67) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.1+7.1+7.7
Arrhenius(A=(0.00012765,'m^3/(mol*s)'), n=3.68, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = 10.33
G298 (kcal/mol) = -8.83
! Template reaction: H_Abstraction ! Flux pairs: H(11), H2(14); C7H16(10), C7H15(67); ! Estimated using an average for rate rule [C/H2/NonDeC;H_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H16(10)+H(11)=H2(14)+C7H15(67) 1.276500e+02 3.680 4.700
77185. C7H16(10) + H(11) ⇔ H2(14) + C7H15(68) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+5.0+5.9+6.5
Arrhenius(A=(0.0166382,'m^3/(mol*s)'), n=2.718, Ea=(27.1788,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs\OneNonDe;H_rad] + [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;H_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.10
S298 (cal/mol*K) = 8.61
G298 (kcal/mol) = -5.67
! Template reaction: H_Abstraction ! Flux pairs: H(11), H2(14); C7H16(10), C7H15(68); ! Estimated using average of templates [C/H3/Cs\OneNonDe;H_rad] + [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;H_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: H_Abstraction C7H16(10)+H(11)=H2(14)+C7H15(68) 1.663824e+04 2.718 6.496
77464. O2(9) + S(5200) ⇔ S(5801) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.4+7.4+7.5
Arrhenius(A=(3.19343e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;Y_rad] for rate rule [C_rad/H/OneDeO;O2_birad] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -16.15
S298 (cal/mol*K) = -21.82
G298 (kcal/mol) = -9.65
! Template reaction: R_Recombination ! Flux pairs: S(5200), S(5801); O2(9), S(5801); ! Estimated using template [C_rad/H/OneDe;Y_rad] for rate rule [C_rad/H/OneDeO;O2_birad] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(5200)=S(5801) 3.193430e+13 0.011 0.708
77168. H(11) + S(5695) ⇔ S(5200) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.1+6.9+7.4
Arrhenius(A=(373000,'cm^3/(mol*s)'), n=2.53, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2834 used for Od_CO-CdH;HJ Exact match found for rate rule [Od_CO-CdH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -46.24
S298 (cal/mol*K) = -32.16
G298 (kcal/mol) = -36.66
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(5695), S(5200); H(11), S(5200); ! From training reaction 2834 used for Od_CO-CdH;HJ ! Exact match found for rate rule [Od_CO-CdH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(11)+S(5695)=S(5200) 3.730000e+05 2.530 5.000
77212. O(12) + S(5200) ⇔ OH(13) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.04e+13,'cm^3/(mol*s)','+|-',3.01e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 54 used for O_atom_triplet;O_Csrad Exact match found for rate rule [O_atom_triplet;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -56.52
S298 (cal/mol*K) = 10.21
G298 (kcal/mol) = -59.56
! Template reaction: Disproportionation ! Flux pairs: S(5200), S(5695); O(12), OH(13); ! From training reaction 54 used for O_atom_triplet;O_Csrad ! Exact match found for rate rule [O_atom_triplet;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation O(12)+S(5200)=OH(13)+S(5695) 9.040000e+13 0.000 0.000
77229. OH(13) + S(5200) ⇔ H2O(15) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -72.56
S298 (cal/mol*K) = 5.97
G298 (kcal/mol) = -74.33
! Template reaction: Disproportionation ! Flux pairs: S(5200), S(5695); OH(13), H2O(15); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(13)+S(5200)=H2O(15)+S(5695) 2.410000e+13 0.000 0.000
77275. HO2(18) + S(5200) ⇔ H2O2(19) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -41.39
S298 (cal/mol*K) = 5.67
G298 (kcal/mol) = -43.08
! Template reaction: Disproportionation ! Flux pairs: S(5200), S(5695); HO2(18), H2O2(19); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HO2(18)+S(5200)=H2O2(19)+S(5695) 1.210000e+13 0.000 0.000
77462. O2(9) + S(5200) ⇔ HO2(18) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 53 used for O2b;O_Csrad Exact match found for rate rule [O2b;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -2.86
S298 (cal/mol*K) = 10.52
G298 (kcal/mol) = -5.99
! Template reaction: Disproportionation ! Flux pairs: S(5200), S(5695); O2(9), HO2(18); ! From training reaction 53 used for O2b;O_Csrad ! Exact match found for rate rule [O2b;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(9)+S(5200)=HO2(18)+S(5695) 1.144180e+13 0.000 0.000
77567. C7H9(44) + S(5200) ⇔ C7H10(157) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/TwoDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -29.75
S298 (cal/mol*K) = 8.82
G298 (kcal/mol) = -32.38
! Template reaction: Disproportionation ! Flux pairs: S(5200), S(5695); C7H9(44), C7H10(157); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/TwoDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation C7H9(44)+S(5200)=C7H10(157)+S(5695) 2.350000e+12 0.000 0.000
77588. C7H9(44) + S(5200) ⇔ C7H10(1) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.6781e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -31.71
S298 (cal/mol*K) = -11.04
G298 (kcal/mol) = -28.42
! Template reaction: Disproportionation ! Flux pairs: S(5200), S(5695); C7H9(44), C7H10(1); ! Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(44)+S(5200)=C7H10(1)+S(5695) 2.678096e+12 0.000 -0.275
77936. C5H7(239) + S(5200) ⇔ C5H8(433) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 59 used for C_rad/H2/Cd;O_Csrad Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -33.75
S298 (cal/mol*K) = 5.51
G298 (kcal/mol) = -35.40
! Template reaction: Disproportionation ! Flux pairs: S(5200), S(5695); C5H7(239), C5H8(433); ! From training reaction 59 used for C_rad/H2/Cd;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C5H7(239)+S(5200)=C5H8(433)+S(5695) 3.620000e+13 0.000 0.000
78540. C7H15(68) + S(5200) ⇔ C7H16(10) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -54.85
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -54.85
! Template reaction: Disproportionation ! Flux pairs: S(5200), S(5695); C7H15(68), C7H16(10); ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C7H15(68)+S(5200)=C7H16(10)+S(5695) 2.410000e+12 0.000 0.000
78601. S(1540) + S(5200) ⇔ S(1542) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -41.95
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -43.31
! Template reaction: Disproportionation ! Flux pairs: S(5200), S(5695); S(1540), S(1542); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1540)+S(5200)=S(1542)+S(5695) 1.210000e+13 0.000 0.000
78662. C7H15(67) + S(5200) ⇔ C7H16(10) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -52.20
S298 (cal/mol*K) = -1.74
G298 (kcal/mol) = -51.69
! Template reaction: Disproportionation ! Flux pairs: S(5200), S(5695); C7H15(67), C7H16(10); ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C7H15(67)+S(5200)=C7H16(10)+S(5695) 2.350000e+12 0.000 0.000
78723. S(1583) + S(5200) ⇔ S(1582) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -41.95
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -43.31
! Template reaction: Disproportionation ! Flux pairs: S(5200), S(5695); S(1583), S(1582); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1583)+S(5200)=S(1582)+S(5695) 1.210000e+13 0.000 0.000
79030. S(2298) + S(5200) ⇔ S(2335) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -41.95
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -43.31
! Template reaction: Disproportionation ! Flux pairs: S(5200), S(5695); S(2298), S(2335); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(2298)+S(5200)=S(2335)+S(5695) 1.210000e+13 0.000 0.000
79360. CH3(24) + S(5200) ⇔ CH4(4) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -58.75
S298 (cal/mol*K) = 2.94
G298 (kcal/mol) = -59.63
! Template reaction: Disproportionation ! Flux pairs: S(5200), S(5695); CH3(24), CH4(4); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(24)+S(5200)=CH4(4)+S(5695) 1.692576e+13 -0.250 0.000
79983. S(5801) ⇔ HO2(18) + S(5695) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+5.9+8.1+9.2
Arrhenius(A=(6.813e+10,'s^-1','*|/',10), n=0.493, Ea=(123.219,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 13 used for R2OO_O_HNd Exact match found for rate rule [R2OO_O_HNd] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 13.30
S298 (cal/mol*K) = 32.34
G298 (kcal/mol) = 3.66
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(5801), S(5695); S(5801), HO2(18); ! From training reaction 13 used for R2OO_O_HNd ! Exact match found for rate rule [R2OO_O_HNd] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical S(5801)=HO2(18)+S(5695) 6.813000e+10 0.493 29.450
80048. H(11) + S(5200) ⇔ H2(14) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -57.96
S298 (cal/mol*K) = 8.59
G298 (kcal/mol) = -60.52
! Template reaction: Disproportionation ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(11)+S(5200)=H2(14)+S(5695) 2.000000e+13 0.000 0.000
80366. C7H9(144) + S(5200) ⇔ C7H10(157) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.6781e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -39.35
S298 (cal/mol*K) = 8.58
G298 (kcal/mol) = -41.91
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(144)+S(5200)=C7H10(157)+S(5695) 2.678096e+12 0.000 -0.275
80652. S(303) + S(5200) ⇔ S(215) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -52.20
S298 (cal/mol*K) = -0.13
G298 (kcal/mol) = -52.16
! Template reaction: Disproportionation ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(303)+S(5200)=S(215)+S(5695) 2.350000e+12 0.000 0.000
80694. S(158) + S(5200) ⇔ S(215) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -41.95
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -43.31
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(158)+S(5200)=S(215)+S(5695) 1.210000e+13 0.000 0.000
80857. S(1071) + S(5200) ⇔ S(1089) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -50.15
S298 (cal/mol*K) = -0.13
G298 (kcal/mol) = -50.11
! Template reaction: Disproportionation ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1071)+S(5200)=S(1089)+S(5695) 2.350000e+12 0.000 0.000
80875. S(993) + S(5200) ⇔ S(1089) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -39.34
S298 (cal/mol*K) = 3.98
G298 (kcal/mol) = -40.53
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(993)+S(5200)=S(1089)+S(5695) 1.707659e+13 0.000 0.000
81183. S(1589) + S(5200) ⇔ S(1582) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -52.20
S298 (cal/mol*K) = -0.13
G298 (kcal/mol) = -52.16
! Template reaction: Disproportionation ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1589)+S(5200)=S(1582)+S(5695) 2.350000e+12 0.000 0.000
82068. S(436) + S(5200) ⇔ S(504) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -41.95
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -43.31
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(436)+S(5200)=S(504)+S(5695) 1.210000e+13 0.000 0.000
52972. O(12) + S(3701) ⇔ OH(13) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.7
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 692 used for O/H/OneDeC;O_atom_triplet Exact match found for rate rule [O/H/OneDeC;O_atom_triplet] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = 11.70
G298 (kcal/mol) = -26.95
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); O(12), OH(13); ! From training reaction 692 used for O/H/OneDeC;O_atom_triplet ! Exact match found for rate rule [O/H/OneDeC;O_atom_triplet] ! Euclidian distance = 0 ! family: H_Abstraction O(12)+S(3701)=OH(13)+S(3620) 1.700000e+08 1.500 4.130
52985. H(11) + S(3701) ⇔ H2(14) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.4+6.2+6.6
Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 691 used for O/H/OneDeC;H_rad Exact match found for rate rule [O/H/OneDeC;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -24.91
S298 (cal/mol*K) = 10.08
G298 (kcal/mol) = -27.91
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); H(11), H2(14); ! From training reaction 691 used for O/H/OneDeC;H_rad ! Exact match found for rate rule [O/H/OneDeC;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(11)+S(3701)=H2(14)+S(3620) 2.400000e+08 1.500 6.620
52998. OH(13) + S(3701) ⇔ H2O(15) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 693 used for O/H/OneDeC;O_pri_rad Exact match found for rate rule [O/H/OneDeC;O_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -39.51
S298 (cal/mol*K) = 7.46
G298 (kcal/mol) = -41.73
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); OH(13), H2O(15); ! From training reaction 693 used for O/H/OneDeC;O_pri_rad ! Exact match found for rate rule [O/H/OneDeC;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction OH(13)+S(3701)=H2O(15)+S(3620) 1.200000e+06 2.000 -0.250
53035. HO2(18) + S(3620) ⇔ O2(9) + S(3701) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5-0.0+2.1+3.4
Arrhenius(A=(2.99854e-10,'m^3/(mol*s)'), n=4.539, Ea=(78.7995,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -30.19
S298 (cal/mol*K) = -12.01
G298 (kcal/mol) = -26.61
! Template reaction: H_Abstraction ! Flux pairs: S(3620), S(3701); HO2(18), O2(9); ! Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(18)+S(3620)=O2(9)+S(3701) 2.998541e-04 4.539 18.834
53052. HO2(18) + S(3701) ⇔ H2O2(19) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.5+5.4+6.0
Arrhenius(A=(0.00448683,'m^3/(mol*s)'), n=2.72, Ea=(24.7295,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.34
S298 (cal/mol*K) = 7.16
G298 (kcal/mol) = -10.47
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); HO2(18), H2O2(19); ! Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(18)+S(3701)=H2O2(19)+S(3620) 4.486829e+03 2.720 5.911
53117. C7H10(1) + S(3620) ⇔ C7H9(44) + S(3701) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.3+4.7+5.5
Arrhenius(A=(2.36124e-09,'m^3/(mol*s)'), n=4.52075, Ea=(30.8528,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -1.34
S298 (cal/mol*K) = 9.55
G298 (kcal/mol) = -4.18
! Template reaction: H_Abstraction ! Flux pairs: S(3620), S(3701); C7H10(1), C7H9(44); ! Estimated using template [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(3620)=C7H9(44)+S(3701) 2.361238e-03 4.521 7.374
53129. CH3(24) + S(3701) ⇔ CH4(4) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.1+4.9+5.4
Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 694 used for O/H/OneDeC;C_methyl Exact match found for rate rule [O/H/OneDeC;C_methyl] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -25.70
S298 (cal/mol*K) = 4.44
G298 (kcal/mol) = -27.02
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); CH3(24), CH4(4); ! From training reaction 694 used for O/H/OneDeC;C_methyl ! Exact match found for rate rule [O/H/OneDeC;C_methyl] ! Euclidian distance = 0 ! family: H_Abstraction CH3(24)+S(3701)=CH4(4)+S(3620) 8.200000e+05 1.870 6.620
53179. C7H15(67) + S(3701) ⇔ C7H16(10) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.4+4.4+5.0
Arrhenius(A=(6.18902e-07,'m^3/(mol*s)'), n=3.52664, Ea=(18.2935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.15
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -19.08
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); C7H15(67), C7H16(10); ! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction C7H15(67)+S(3701)=C7H16(10)+S(3620) 6.189024e-01 3.527 4.372
53180. C7H15(68) + S(3701) ⇔ C7H16(10) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.0+4.2+5.0
Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.245, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -21.80
S298 (cal/mol*K) = 1.47
G298 (kcal/mol) = -22.24
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); C7H15(68), C7H16(10); ! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] ! Euclidian distance = 1.0 ! family: H_Abstraction C7H15(68)+S(3701)=C7H16(10)+S(3620) 6.500000e-03 4.245 7.200
53305. C7H11(70) + S(3620) ⇔ C7H10(1) + S(3701) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -36.07
S298 (cal/mol*K) = -24.13
G298 (kcal/mol) = -28.88
! Template reaction: Disproportionation ! Flux pairs: C7H11(70), C7H10(1); S(3620), S(3701); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+S(3620)=C7H10(1)+S(3701) 9.640000e+13 0.000 0.000
53388. C7H9(44) + S(3620) ⇔ C7H8(151) + S(3701) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -31.23
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -29.91
! Template reaction: Disproportionation ! Flux pairs: C7H9(44), C7H8(151); S(3620), S(3701); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+S(3620)=C7H8(151)+S(3701) 9.640000e+13 0.000 0.000
53658. C7H9(144) + S(3701) ⇔ C7H10(157) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.4+4.5+5.3
Arrhenius(A=(1.5712e-16,'m^3/(mol*s)'), n=6.375, Ea=(-1.92464,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.30
S298 (cal/mol*K) = 10.07
G298 (kcal/mol) = -9.30
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); C7H9(144), C7H10(157); ! Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H9(144)+S(3701)=C7H10(157)+S(3620) 1.571203e-10 6.375 -0.460
53659. C7H10(157) + S(3620) ⇔ C7H9(44) + S(3701) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+1.9+3.7+4.9
Arrhenius(A=(1.504e-13,'m^3/(mol*s)'), n=5.77, Ea=(50.3754,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_H;O_rad/Cd] for rate rule [C/H2/CdCd;O_rad/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.30
S298 (cal/mol*K) = -10.31
G298 (kcal/mol) = -0.22
! Template reaction: H_Abstraction ! Flux pairs: S(3620), S(3701); C7H10(157), C7H9(44); ! Estimated using template [Cs_H;O_rad/Cd] for rate rule [C/H2/CdCd;O_rad/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+S(3620)=C7H9(44)+S(3701) 1.504000e-07 5.770 12.040
54201. S(158) + S(3701) ⇔ S(215) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = 6.04
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); S(158), S(215); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(158)+S(3701)=S(215)+S(3620) 9.200000e-02 3.960 6.630
54205. S(303) + S(3701) ⇔ S(215) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.4+4.4+5.0
Arrhenius(A=(6.18902e-07,'m^3/(mol*s)'), n=3.52664, Ea=(18.2935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.15
S298 (cal/mol*K) = 1.36
G298 (kcal/mol) = -19.56
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); S(303), S(215); ! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(303)+S(3701)=S(215)+S(3620) 6.189024e-01 3.527 4.372
54286. C5H7(239) + S(3701) ⇔ C5H8(433) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.0+4.4+5.2
Arrhenius(A=(1.51046e-08,'m^3/(mol*s)'), n=4.2325, Ea=(35.6895,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H2/Cd\H_Cd\H2] + [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cd\H_Cd\H2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.70
S298 (cal/mol*K) = 7.01
G298 (kcal/mol) = -2.79
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); C5H7(239), C5H8(433); ! Estimated using average of templates [O_sec;C_rad/H2/Cd\H_Cd\H2] + [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cd\H_Cd\H2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C5H7(239)+S(3701)=C5H8(433)+S(3620) 1.510464e-02 4.232 8.530
54380. S(993) + S(3620) ⇔ S(1081) + S(3701) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/OneDe;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -37.47
S298 (cal/mol*K) = -9.52
G298 (kcal/mol) = -34.64
! Template reaction: Disproportionation ! Flux pairs: S(993), S(1081); S(3620), S(3701); ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/OneDe;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(993)+S(3620)=S(1081)+S(3701) 1.210000e+13 0.000 0.000
54538. S(993) + S(3701) ⇔ S(1089) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+1.4+2.9+3.7
Arrhenius(A=(0.03495,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(45.5638,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;O_rad/Cd\H_Cd\H\Cs] for rate rule [O/H/OneDeC;O_rad/Cd\H_Cd\H\Cs] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.29
S298 (cal/mol*K) = 5.47
G298 (kcal/mol) = -7.92
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); S(993), S(1089); ! Estimated using template [O_sec;O_rad/Cd\H_Cd\H\Cs] for rate rule [O/H/OneDeC;O_rad/Cd\H_Cd\H\Cs] ! Euclidian distance = 2.0 ! family: H_Abstraction S(993)+S(3701)=S(1089)+S(3620) 3.495000e-02 3.750 10.890
54541. S(1071) + S(3701) ⇔ S(1089) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.4+4.4+5.0
Arrhenius(A=(6.18902e-07,'m^3/(mol*s)'), n=3.52664, Ea=(18.2935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.10
S298 (cal/mol*K) = 1.36
G298 (kcal/mol) = -17.51
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); S(1071), S(1089); ! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1071)+S(3701)=S(1089)+S(3620) 6.189024e-01 3.527 4.372
55117. S(1583) + S(3701) ⇔ S(1582) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = 6.04
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); S(1583), S(1582); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1583)+S(3701)=S(1582)+S(3620) 9.200000e-02 3.960 6.630
55120. S(1589) + S(3701) ⇔ S(1582) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.4+4.4+5.0
Arrhenius(A=(6.18902e-07,'m^3/(mol*s)'), n=3.52664, Ea=(18.2935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.15
S298 (cal/mol*K) = 1.36
G298 (kcal/mol) = -19.56
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); S(1589), S(1582); ! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1589)+S(3701)=S(1582)+S(3620) 6.189024e-01 3.527 4.372
55205. S(1540) + S(3701) ⇔ S(1542) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = 6.04
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); S(1540), S(1542); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1540)+S(3701)=S(1542)+S(3620) 9.200000e-02 3.960 6.630
55893. S(2298) + S(3701) ⇔ S(2335) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = 6.04
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); S(2298), S(2335); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(2298)+S(3701)=S(2335)+S(3620) 9.200000e-02 3.960 6.630
56459. C2H5(36) + S(3620) ⇔ C2H4(34) + S(3701) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/OneDe;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -43.25
S298 (cal/mol*K) = -11.92
G298 (kcal/mol) = -39.70
! Template reaction: Disproportionation ! Flux pairs: C2H5(36), C2H4(34); S(3620), S(3701); ! Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/OneDe;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+S(3620)=C2H4(34)+S(3701) 7.230000e+13 0.000 0.000
58601. S(407) + S(3620) ⇔ S(349) + S(3701) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.0+4.4+5.2
Arrhenius(A=(1.18062e-09,'m^3/(mol*s)'), n=4.52075, Ea=(30.8528,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.87
S298 (cal/mol*K) = -8.56
G298 (kcal/mol) = -8.32
! Template reaction: H_Abstraction ! Flux pairs: S(3620), S(3701); S(407), S(349); ! Estimated using template [C/H2/CdCs;O_sec_rad] for rate rule [C/H2/CdCs;O_rad/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(407)+S(3620)=S(349)+S(3701) 1.180619e-03 4.521 7.374
58775. C6H7(2278) + S(3620) ⇔ C6H6(2428) + S(3701) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -55.76
S298 (cal/mol*K) = -14.41
G298 (kcal/mol) = -51.47
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); S(3620), S(3701); ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(2278)+S(3620)=C6H6(2428)+S(3701) 4.820000e+13 0.000 0.000
64163. S(436) + S(3701) ⇔ S(504) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = 6.04
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: S(3701), S(3620); S(436), S(504); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(436)+S(3701)=S(504)+S(3620) 9.200000e-02 3.960 6.630
79586. S(3620) + S(5200) ⇔ S(3701) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -33.05
S298 (cal/mol*K) = -1.49
G298 (kcal/mol) = -32.60
! Template reaction: Disproportionation ! Flux pairs: S(5200), S(5695); S(3620), S(3701); ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(3620)+S(5200)=S(3701)+S(5695) 1.707659e+13 0.000 0.000
82292. H(11) + S(3620) ⇔ S(3701) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(7e+11,'cm^3/(mol*s)'), n=0.493, Ea=(-1.2301,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2500,'K'), comment="""From training reaction 25 used for H_rad;O_rad/OneDe Exact match found for rate rule [H_rad;O_rad/OneDe] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -79.29
S298 (cal/mol*K) = -33.65
G298 (kcal/mol) = -69.27
! Template reaction: R_Recombination ! Flux pairs: H(11), S(3701); S(3620), S(3701); ! From training reaction 25 used for H_rad;O_rad/OneDe ! Exact match found for rate rule [H_rad;O_rad/OneDe] ! Euclidian distance = 0 ! family: R_Recombination H(11)+S(3620)=S(3701) 7.000000e+11 0.493 -0.294
82635. C7H11(139) + S(3620) ⇔ C7H10(121) + S(3701) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -45.74
S298 (cal/mol*K) = -11.35
G298 (kcal/mol) = -42.36
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/OneDe;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(139)+S(3620)=C7H10(121)+S(3701) 4.820000e+13 0.000 0.000
82745. C7H9(144) + S(3620) ⇔ C7H8(151) + S(3701) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -40.83
S298 (cal/mol*K) = -4.67
G298 (kcal/mol) = -39.44
! Template reaction: Disproportionation ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/OneDe;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(144)+S(3620)=C7H8(151)+S(3701) 9.640000e+13 0.000 0.000
83218. S(1279) + S(3620) ⇔ S(1330) + S(3701) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -35.28
S298 (cal/mol*K) = -3.66
G298 (kcal/mol) = -34.19
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(1279)+S(3620)=S(1330)+S(3701) 1.707659e+13 0.000 0.000
83593. S(1856) + S(3620) ⇔ S(1947) + S(3701) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -52.50
S298 (cal/mol*K) = -11.15
G298 (kcal/mol) = -49.18
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(1856)+S(3620)=S(1947)+S(3701) 1.707659e+13 0.000 0.000
72885. C7H10(121) + O(12) ⇔ S(5213) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.3+7.5
Arrhenius(A=(1.06e+08,'cm^3/(mol*s)'), n=1.58, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-CsH;O_atom_triplet] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -26.20
S298 (cal/mol*K) = -21.86
G298 (kcal/mol) = -19.69
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O(12), S(5213); C7H10(121), S(5213); ! Estimated using an average for rate rule [Cds-HH_Cds-CsH;O_atom_triplet] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond C7H10(121)+O(12)=S(5213) 1.060000e+08 1.580 -2.000
84471. S(5213) ⇔ S(6718) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+11.9+12.3+12.6
Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad_NDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -12.60
G298 (kcal/mol) = -78.79
! Template reaction: Intra_Disproportionation ! Flux pairs: S(5213), S(6718); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad_NDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation S(5213)=S(6718) 3.898000e+11 0.486 5.464
82480. O2(9) + S(3701) ⇔ S(6590) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+4.1+5.3+6.0
Arrhenius(A=(0.676919,'m^3/(mol*s)'), n=2.24862, Ea=(47.475,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 41.9 to 47.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.02
S298 (cal/mol*K) = -24.21
G298 (kcal/mol) = 17.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(9), S(6590); S(3701), S(6590); ! Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 41.9 to 47.5 kJ/mol to match endothermicity of reaction. O2(9)+S(3701)=S(6590) 6.769189e+05 2.249 11.347
56557. OH(13) + S(3892) ⇔ H2O(15) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -58.21
S298 (cal/mol*K) = 4.18
G298 (kcal/mol) = -59.45
! Template reaction: Disproportionation ! Flux pairs: OH(13), H2O(15); S(3892), S(3736); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(13)+S(3892)=H2O(15)+S(3736) 2.410000e+13 0.000 0.000
56568. HO2(18) + S(3892) ⇔ H2O2(19) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -27.04
S298 (cal/mol*K) = 3.88
G298 (kcal/mol) = -28.19
! Template reaction: Disproportionation ! Flux pairs: HO2(18), H2O2(19); S(3892), S(3736); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HO2(18)+S(3892)=H2O2(19)+S(3736) 1.210000e+13 0.000 0.000
56581. C7H9(44) + S(3892) ⇔ C7H10(1) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.6781e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -17.36
S298 (cal/mol*K) = -12.83
G298 (kcal/mol) = -13.54
! Template reaction: Disproportionation ! Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(44)+S(3892)=C7H10(1)+S(3736) 2.678096e+12 0.000 -0.275
56615. CH3(24) + S(3892) ⇔ CH4(4) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -44.40
S298 (cal/mol*K) = 1.15
G298 (kcal/mol) = -44.74
! Template reaction: Disproportionation ! Flux pairs: CH3(24), CH4(4); S(3892), S(3736); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(24)+S(3892)=CH4(4)+S(3736) 1.692576e+13 -0.250 0.000
56629. C7H15(67) + S(3892) ⇔ C7H16(10) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -37.85
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = -36.80
! Template reaction: Disproportionation ! Flux pairs: C7H15(67), C7H16(10); S(3892), S(3736); ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C7H15(67)+S(3892)=C7H16(10)+S(3736) 2.350000e+12 0.000 0.000
56647. C7H15(68) + S(3892) ⇔ C7H16(10) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 58 used for C_rad/H2/Cs;O_Csrad Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -40.50
S298 (cal/mol*K) = -1.82
G298 (kcal/mol) = -39.96
! Template reaction: Disproportionation ! From training reaction 58 used for C_rad/H2/Cs;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C7H15(68)+S(3892)=C7H16(10)+S(3736) 2.410000e+12 0.000 0.000
56903. C7H9(144) + S(3892) ⇔ C7H10(157) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(2.6781e+06,'m^3/(mol*s)'), n=0, Ea=(-1.1506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -25.00
S298 (cal/mol*K) = 6.79
G298 (kcal/mol) = -27.03
! Template reaction: Disproportionation ! Flux pairs: C7H9(144), S(3736); S(3892), C7H10(157); ! Estimated using average of templates [C_sec_rad;O_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(144)+S(3892)=C7H10(157)+S(3736) 2.678096e+12 0.000 -0.275
56909. C7H9(44) + S(3892) ⇔ C7H10(157) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/TwoDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -15.40
S298 (cal/mol*K) = 7.03
G298 (kcal/mol) = -17.50
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/TwoDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation C7H9(44)+S(3892)=C7H10(157)+S(3736) 2.350000e+12 0.000 0.000
57144. S(303) + S(3892) ⇔ S(215) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -37.85
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = -37.28
! Template reaction: Disproportionation ! Flux pairs: S(303), S(3736); S(3892), S(215); ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(303)+S(3892)=S(215)+S(3736) 2.350000e+12 0.000 0.000
57186. S(158) + S(3892) ⇔ S(215) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -27.60
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -28.43
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(158)+S(3892)=S(215)+S(3736) 1.210000e+13 0.000 0.000
57466. C5H7(239) + S(3892) ⇔ C5H8(433) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 59 used for C_rad/H2/Cd;O_Csrad Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -19.40
S298 (cal/mol*K) = 3.72
G298 (kcal/mol) = -20.51
! Template reaction: Disproportionation ! Flux pairs: C5H7(239), S(3736); S(3892), C5H8(433); ! From training reaction 59 used for C_rad/H2/Cd;O_Csrad ! Exact match found for rate rule [C_rad/H2/Cd;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C5H7(239)+S(3892)=C5H8(433)+S(3736) 3.620000e+13 0.000 0.000
57632. S(1071) + S(3892) ⇔ S(1089) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -35.80
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = -35.23
! Template reaction: Disproportionation ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1071)+S(3892)=S(1089)+S(3736) 2.350000e+12 0.000 0.000
57650. S(993) + S(3892) ⇔ S(1089) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -24.99
S298 (cal/mol*K) = 2.19
G298 (kcal/mol) = -25.64
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(993)+S(3892)=S(1089)+S(3736) 1.707659e+13 0.000 0.000
57976. S(1589) + S(3892) ⇔ S(1582) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -37.85
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = -37.28
! Template reaction: Disproportionation ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1589)+S(3892)=S(1582)+S(3736) 2.350000e+12 0.000 0.000
58006. S(1583) + S(3892) ⇔ S(1582) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -27.60
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -28.43
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1583)+S(3892)=S(1582)+S(3736) 1.210000e+13 0.000 0.000
58062. S(1540) + S(3892) ⇔ S(1542) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -27.60
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -28.43
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1540)+S(3892)=S(1542)+S(3736) 1.210000e+13 0.000 0.000
58637. S(2298) + S(3892) ⇔ S(3736) + S(2335) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -27.60
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -28.43
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(2298)+S(3892)=S(3736)+S(2335) 1.210000e+13 0.000 0.000
82481. O2(9) + S(3701) ⇔ S(3892) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+4.1+5.3+6.0
Arrhenius(A=(0.676919,'m^3/(mol*s)'), n=2.24862, Ea=(47.475,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 41.9 to 47.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.02
S298 (cal/mol*K) = -24.21
G298 (kcal/mol) = 17.24
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(9), S(3892); S(3701), S(3892); ! Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 41.9 to 47.5 kJ/mol to match endothermicity of reaction. O2(9)+S(3701)=S(3892) 6.769189e+05 2.249 11.347
87793. S(3620) + S(3892) ⇔ S(3736) + S(3701) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.70766e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -18.70
S298 (cal/mol*K) = -3.29
G298 (kcal/mol) = -17.72
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(3620)+S(3892)=S(3736)+S(3701) 1.707659e+13 0.000 0.000
88421. H(11) + S(3736) ⇔ S(3892) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.1+6.9+7.4
Arrhenius(A=(373000,'cm^3/(mol*s)'), n=2.53, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2834 used for Od_CO-CdH;HJ Exact match found for rate rule [Od_CO-CdH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -60.59
S298 (cal/mol*K) = -30.37
G298 (kcal/mol) = -51.54
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(3736), S(3892); H(11), S(3892); ! From training reaction 2834 used for Od_CO-CdH;HJ ! Exact match found for rate rule [Od_CO-CdH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(11)+S(3736)=S(3892) 3.730000e+05 2.530 5.000
64352. O2(9) + S(3964) ⇔ S(4445) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.8+7.9+7.9
Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -14.90
S298 (cal/mol*K) = -28.55
G298 (kcal/mol) = -6.39
! Template reaction: R_Recombination ! Flux pairs: S(3964), S(4445); O2(9), S(4445); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(3964)=S(4445) 5.429276e+13 0.108 1.378
64354. O2(9) + S(3964) ⇔ S(4446) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.8+7.9+7.9
Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -13.46
S298 (cal/mol*K) = -27.75
G298 (kcal/mol) = -5.19
! Template reaction: R_Recombination ! Flux pairs: S(3964), S(4446); O2(9), S(4446); ! Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination O2(9)+S(3964)=S(4446) 5.429276e+13 0.108 1.378
43323. C4H9(61) + HO2(18) ⇔ S(2768) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.58895e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_rad;O_rad/NonDe] + [C_rad/H2/Cs;O_rad] for rate rule [C_rad/H2/Cs;O_rad/NonDe] Euclidian distance = 2.0 family: R_Recombination""")
H298 (kcal/mol) = -72.28
S298 (cal/mol*K) = -40.85
G298 (kcal/mol) = -60.10
! Template reaction: R_Recombination ! Flux pairs: C4H9(61), S(2768); HO2(18), S(2768); ! Estimated using average of templates [Cs_rad;O_rad/NonDe] + [C_rad/H2/Cs;O_rad] for rate rule [C_rad/H2/Cs;O_rad/NonDe] ! Euclidian distance = 2.0 ! family: R_Recombination C4H9(61)+HO2(18)=S(2768) 2.588951e+13 0.000 0.000
45446. OH(13) + S(2768) ⇔ H2O(15) + S(2777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.1+6.1+6.1
Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.82841,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_pri;O_pri_rad] Euclidian distance = 1.0 family: H_Abstraction Ea raised from -1.8 to -1.8 kJ/mol.""")
H298 (kcal/mol) = -30.60
S298 (cal/mol*K) = 1.42
G298 (kcal/mol) = -31.03
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(2777); OH(13), H2O(15); ! Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_pri;O_pri_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction ! Ea raised from -1.8 to -1.8 kJ/mol. OH(13)+S(2768)=H2O(15)+S(2777) 1.100000e+12 0.000 -0.437
45447. HO2(18) + S(2777) ⇔ O2(9) + S(2768) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.5+5.4+5.3
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-8.1588,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 244 used for Orad_O_H;OOC Exact match found for rate rule [Orad_O_H;OOC] Euclidian distance = 0 family: H_Abstraction Ea raised from -8.2 to -8.2 kJ/mol.""")
H298 (kcal/mol) = -39.10
S298 (cal/mol*K) = -5.97
G298 (kcal/mol) = -37.32
! Template reaction: H_Abstraction ! Flux pairs: S(2777), S(2768); HO2(18), O2(9); ! From training reaction 244 used for Orad_O_H;OOC ! Exact match found for rate rule [Orad_O_H;OOC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -8.2 to -8.2 kJ/mol. HO2(18)+S(2777)=O2(9)+S(2768) 1.200000e+11 0.000 -1.950
45453. H2O2(19) + S(2777) ⇔ HO2(18) + S(2768) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.7+4.9+5.6
Arrhenius(A=(0.184,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 37 used for H2O2;OOC Exact match found for rate rule [H2O2;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.57
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -0.23
! Template reaction: H_Abstraction ! Flux pairs: S(2777), S(2768); H2O2(19), HO2(18); ! From training reaction 37 used for H2O2;OOC ! Exact match found for rate rule [H2O2;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(19)+S(2777)=HO2(18)+S(2768) 1.840000e-01 3.960 6.630
45463. C7H10(1) + S(2777) ⇔ C7H9(44) + S(2768) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.24
S298 (cal/mol*K) = 15.59
G298 (kcal/mol) = -14.89
! Template reaction: H_Abstraction ! Flux pairs: S(2777), S(2768); C7H10(1), C7H9(44); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(2777)=C7H9(44)+S(2768) 2.964000e-02 4.313 8.016
45473. C7H15(67) + S(2768) ⇔ C7H16(10) + S(2777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -6.29
G298 (kcal/mol) = -8.38
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(2777); C7H15(67), C7H16(10); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. C7H15(67)+S(2768)=C7H16(10)+S(2777) 2.510000e-11 6.770 -8.600
45474. C7H15(68) + S(2768) ⇔ C7H16(10) + S(2777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -4.57
G298 (kcal/mol) = -11.54
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(2777); C7H15(68), C7H16(10); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. C7H15(68)+S(2768)=C7H16(10)+S(2777) 2.510000e-11 6.770 -8.600
45544. C7H10(157) + S(2777) ⇔ C7H9(144) + S(2768) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.7+5.0+5.8
Arrhenius(A=(0.02964,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -1.40
! Template reaction: H_Abstraction ! Flux pairs: S(2777), S(2768); C7H10(157), C7H9(144); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+S(2777)=C7H9(144)+S(2768) 2.964000e-02 4.313 8.016
45545. C7H10(157) + S(2777) ⇔ C7H9(44) + S(2768) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.20
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -10.93
! Template reaction: H_Abstraction ! Flux pairs: S(2777), S(2768); C7H10(157), C7H9(44); ! Estimated using template [C_sec;OOC] for rate rule [C/H2/CdCd;OOC] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+S(2777)=C7H9(44)+S(2768) 1.482000e-02 4.313 8.016
45665. S(158) + S(2768) ⇔ S(215) + S(2777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(2777); S(158), S(215); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(158)+S(2768)=S(215)+S(2777) 9.200000e-02 3.960 6.630
45669. S(2768) + S(303) ⇔ S(215) + S(2777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -8.86
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(2777); S(303), S(215); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(2768)+S(303)=S(215)+S(2777) 2.510000e-11 6.770 -8.600
45693. C5H8(433) + S(2777) ⇔ C5H7(239) + S(2768) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.1+4.6+5.5
Arrhenius(A=(1.73499e-09,'m^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -7.91
! Template reaction: H_Abstraction ! Flux pairs: S(2777), S(2768); C5H8(433), C5H7(239); ! Estimated using template [C/H3/Cd;O_rad/NonDeO] for rate rule [C/H3/Cd;OOC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C5H8(433)+S(2777)=C5H7(239)+S(2768) 1.734990e-03 4.650 9.780
45714. S(993) + S(2777) ⇔ S(2768) + S(1081) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -46.38
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -45.34
! Template reaction: Disproportionation ! Flux pairs: S(993), S(1081); S(2777), S(2768); ! Estimated using template [O_rad;C/H/NdNd_Csrad] for rate rule [O_rad/NonDeO;C/H/NdNd_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(993)+S(2777)=S(2768)+S(1081) 1.210000e+13 0.000 0.000
45731. S(1089) + S(2777) ⇔ S(2768) + S(993) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.61
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -2.78
! Template reaction: H_Abstraction ! Flux pairs: S(2777), S(2768); S(1089), S(993); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1089)+S(2777)=S(2768)+S(993) 9.200000e-02 3.960 6.630
45734. S(2768) + S(1071) ⇔ S(1089) + S(2777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -8.20
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -6.81
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(2777); S(1071), S(1089); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(2768)+S(1071)=S(1089)+S(2777) 2.510000e-11 6.770 -8.600
45802. S(2768) + S(1583) ⇔ S(1582) + S(2777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(2777); S(1583), S(1582); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(2768)+S(1583)=S(1582)+S(2777) 9.200000e-02 3.960 6.630
45805. S(2768) + S(1589) ⇔ S(1582) + S(2777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -8.86
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(2777); S(1589), S(1582); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(2768)+S(1589)=S(1582)+S(2777) 2.510000e-11 6.770 -8.600
45895. S(2768) + S(2298) ⇔ S(2777) + S(2335) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(2777); S(2298), S(2335); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(2768)+S(2298)=S(2777)+S(2335) 9.200000e-02 3.960 6.630
45964. O(12) + S(2768) ⇔ OH(13) + S(2777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.2+6.4
Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(19.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_pri;O_atom_triplet] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 5.66
G298 (kcal/mol) = -16.25
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(2777); O(12), OH(13); ! Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_pri;O_atom_triplet] ! Euclidian distance = 1.0 ! family: H_Abstraction O(12)+S(2768)=OH(13)+S(2777) 8.700000e+12 0.000 4.750
45970. H(11) + S(2768) ⇔ H2(14) + S(2777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.0+3.2+3.9
Arrhenius(A=(6.40637e-05,'m^3/(mol*s)'), n=2.8, Ea=(42.6,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;H_rad] + [ROOH_pri;Y_rad] for rate rule [ROOH_pri;H_rad] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.00
S298 (cal/mol*K) = 4.04
G298 (kcal/mol) = -17.21
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(2777); H(11), H2(14); ! Estimated using average of templates [O/H/NonDeO;H_rad] + [ROOH_pri;Y_rad] for rate rule [ROOH_pri;H_rad] ! Euclidian distance = 1.0 ! family: H_Abstraction H(11)+S(2768)=H2(14)+S(2777) 6.406374e+01 2.800 10.182
45971. OH(13) + S(2768) ⇔ H2O(15) + S(3032) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.0+4.0+4.5
Arrhenius(A=(784857,'m^3/(mol*s)'), n=0, Ea=(55.04,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/NonDeC;O_rad] for rate rule [C/H2/Cs/Cs\Cs|O;O_pri_rad] Euclidian distance = 1.41421356237 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 6.33
G298 (kcal/mol) = -22.24
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(3032); OH(13), H2O(15); ! Estimated using template [C/H2/NonDeC;O_rad] for rate rule [C/H2/Cs/Cs\Cs|O;O_pri_rad] ! Euclidian distance = 1.41421356237 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(13)+S(2768)=H2O(15)+S(3032) 7.848567e+11 0.000 13.155
45974. HO2(18) + S(3032) ⇔ O2(9) + S(2768) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.5+3.6+4.3
Arrhenius(A=(2.75906e-08,'m^3/(mol*s)'), n=3.80154, Ea=(26.4597,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -49.35
S298 (cal/mol*K) = -10.88
G298 (kcal/mol) = -46.10
! Template reaction: H_Abstraction ! Flux pairs: S(3032), S(2768); HO2(18), O2(9); ! Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction HO2(18)+S(3032)=O2(9)+S(2768) 2.759059e-02 3.802 6.324
45979. H2O2(19) + S(3032) ⇔ HO2(18) + S(2768) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.6+4.4+4.9
Arrhenius(A=(2.1011e-09,'m^3/(mol*s)'), n=4.1328, Ea=(2.26773,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -6.03
G298 (kcal/mol) = -9.02
! Template reaction: H_Abstraction ! Flux pairs: S(3032), S(2768); H2O2(19), HO2(18); ! Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2O2(19)+S(3032)=HO2(18)+S(2768) 2.101105e-03 4.133 0.542
45991. C7H10(1) + S(3032) ⇔ C7H9(44) + S(2768) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.9+4.9+5.5
Arrhenius(A=(3.412e-09,'m^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -20.49
S298 (cal/mol*K) = 10.68
G298 (kcal/mol) = -23.67
! Template reaction: H_Abstraction ! Flux pairs: S(3032), S(2768); C7H10(1), C7H9(44); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(1)+S(3032)=C7H9(44)+S(2768) 3.412000e-03 4.340 3.100
46002. C7H16(10) + S(3032) ⇔ C7H15(67) + S(2768) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.9+4.2+5.0
Arrhenius(A=(5.1475e-09,'m^3/(mol*s)'), n=4.29, Ea=(32.2691,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = -0.41
! Template reaction: H_Abstraction ! Flux pairs: S(3032), S(2768); C7H16(10), C7H15(67); ! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H16(10)+S(3032)=C7H15(67)+S(2768) 5.147495e-03 4.290 7.713
46003. C7H15(68) + S(2768) ⇔ C7H16(10) + S(3032) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.6+3.9+4.7
Arrhenius(A=(2.16387e-09,'m^3/(mol*s)'), n=4.29, Ea=(31.5317,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = -2.75
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(3032); C7H15(68), C7H16(10); ! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H15(68)+S(2768)=C7H16(10)+S(3032) 2.163867e-03 4.290 7.536
46052. C7H9(44) + S(2777) ⇔ C7H8(151) + S(2768) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -40.13
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -40.61
! Template reaction: Disproportionation ! Flux pairs: C7H9(44), C7H8(151); S(2777), S(2768); ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+S(2777)=C7H8(151)+S(2768) 9.640000e+13 0.000 0.000
46134. C7H10(157) + S(3032) ⇔ C7H9(144) + S(2768) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.9+4.9+5.5
Arrhenius(A=(3.412e-09,'m^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.85
S298 (cal/mol*K) = -8.94
G298 (kcal/mol) = -10.19
! Template reaction: H_Abstraction ! Flux pairs: S(3032), S(2768); C7H10(157), C7H9(144); ! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction C7H10(157)+S(3032)=C7H9(144)+S(2768) 3.412000e-03 4.340 3.100
46135. C7H10(157) + S(3032) ⇔ C7H9(44) + S(2768) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+2.5+3.6+4.4
Arrhenius(A=(8.3552e-10,'m^3/(mol*s)'), n=4.26, Ea=(23.5141,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCd;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -22.45
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = -19.71
! Template reaction: H_Abstraction ! Flux pairs: S(3032), S(2768); C7H10(157), C7H9(44); ! Estimated using an average for rate rule [C/H2/CdCd;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction C7H10(157)+S(3032)=C7H9(44)+S(2768) 8.355201e-04 4.260 5.620
46288. S(215) + S(3032) ⇔ S(158) + S(2768) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.1+4.8+5.3
Arrhenius(A=(6.64811e-12,'m^3/(mol*s)'), n=4.90568, Ea=(-10.3073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -8.79
! Template reaction: H_Abstraction ! Flux pairs: S(3032), S(2768); S(215), S(158); ! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction S(215)+S(3032)=S(158)+S(2768) 6.648107e-06 4.906 -2.464
46292. S(2768) + S(303) ⇔ S(215) + S(3032) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.6+3.9+4.7
Arrhenius(A=(2.57375e-09,'m^3/(mol*s)'), n=4.29, Ea=(32.2691,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = -0.07
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(3032); S(303), S(215); ! Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(2768)+S(303)=S(215)+S(3032) 2.573748e-03 4.290 7.713
46320. C5H8(433) + S(3032) ⇔ C5H7(239) + S(2768) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.3+3.6+4.3
Arrhenius(A=(9.78193e-10,'m^3/(mol*s)'), n=4.26, Ea=(27.7818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cd;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -18.45
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -16.70
! Template reaction: H_Abstraction ! Flux pairs: S(3032), S(2768); C5H8(433), C5H7(239); ! Estimated using an average for rate rule [C/H3/Cd;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction C5H8(433)+S(3032)=C5H7(239)+S(2768) 9.781927e-04 4.260 6.640
46352. S(1089) + S(3032) ⇔ S(2768) + S(993) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.4+4.4+5.0
Arrhenius(A=(6.18902e-07,'m^3/(mol*s)'), n=3.52664, Ea=(18.2935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.86
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -11.57
! Template reaction: H_Abstraction ! Flux pairs: S(3032), S(2768); S(1089), S(993); ! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(1089)+S(3032)=S(2768)+S(993) 6.189024e-01 3.527 4.372
46355. S(1089) + S(3032) ⇔ S(2768) + S(1071) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+2.9+4.2+5.0
Arrhenius(A=(7.65801e-09,'m^3/(mol*s)'), n=4.24, Ea=(33.1582,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H2/NonDeC_5ring;C_rad/H/NonDeC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -2.05
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = -1.98
! Template reaction: H_Abstraction ! Flux pairs: S(3032), S(2768); S(1089), S(1071); ! Estimated using an average for rate rule [C/H2/NonDeC_5ring;C_rad/H/NonDeC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction S(1089)+S(3032)=S(2768)+S(1071) 7.658007e-03 4.240 7.925
46455. S(1582) + S(3032) ⇔ S(2768) + S(1583) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -8.79
! Template reaction: H_Abstraction ! Flux pairs: S(3032), S(2768); S(1582), S(1583); ! Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(1582)+S(3032)=S(2768)+S(1583) 2.510000e-11 6.770 -8.600
46458. S(2768) + S(1589) ⇔ S(1582) + S(3032) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.6+3.9+4.7
Arrhenius(A=(2.57375e-09,'m^3/(mol*s)'), n=4.29, Ea=(32.2691,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = -0.07
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(3032); S(1589), S(1582); ! Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(2768)+S(1589)=S(1582)+S(3032) 2.573748e-03 4.290 7.713
46463. S(2768) + S(1540) ⇔ S(1542) + S(2777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = 0.00
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(2777); S(1540), S(1542); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(2768)+S(1540)=S(1542)+S(2777) 9.200000e-02 3.960 6.630
46471. S(1542) + S(3032) ⇔ S(2768) + S(1540) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -8.79
! Template reaction: H_Abstraction ! Flux pairs: S(3032), S(2768); S(1542), S(1540); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(1542)+S(3032)=S(2768)+S(1540) 2.510000e-11 6.770 -8.600
46577. C7H9(144) + S(2777) ⇔ C7H8(151) + S(2768) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -49.73
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -50.14
! Template reaction: Disproportionation ! Flux pairs: C7H9(144), C7H8(151); S(2777), S(2768); ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(144)+S(2777)=C7H8(151)+S(2768) 9.640000e+13 0.000 0.000
46615. S(407) + S(2777) ⇔ S(2768) + S(349) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.4+4.7+5.5
Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H2/CdCs;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.77
S298 (cal/mol*K) = -2.51
G298 (kcal/mol) = -19.02
! Template reaction: H_Abstraction ! Flux pairs: S(2777), S(2768); S(407), S(349); ! Estimated using an average for rate rule [C/H2/CdCs;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(407)+S(2777)=S(2768)+S(349) 1.482000e-02 4.313 8.016
46655. S(3032) + S(2335) ⇔ S(2768) + S(2298) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -8.79
! Template reaction: H_Abstraction ! Flux pairs: S(3032), S(2768); S(2335), S(2298); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(3032)+S(2335)=S(2768)+S(2298) 2.510000e-11 6.770 -8.600
46714. C6H7(2278) + S(2777) ⇔ S(2768) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.60555127546 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.66
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -62.17
! Template reaction: Disproportionation ! Flux pairs: C6H7(2278), C6H6(2428); S(2777), S(2768); ! Estimated using template [O_rad;Cpri_Rrad] for rate rule [O_rad/NonDeO;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.60555127546 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(2278)+S(2777)=S(2768)+C6H6(2428) 4.820000e+13 0.000 0.000
50067. CH4(4) + S(2777) ⇔ CH3(24) + S(2768) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+1.4+3.7+5.0
Arrhenius(A=(0.00445,'cm^3/(mol*s)'), n=4.691, Ea=(83.1277,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(2000,'K'), comment="""From training reaction 209 used for C_methane;OOC Exact match found for rate rule [C_methane;OOC] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = 16.79
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = 16.32
! Template reaction: H_Abstraction ! Flux pairs: S(2777), S(2768); CH4(4), CH3(24); ! From training reaction 209 used for C_methane;OOC ! Exact match found for rate rule [C_methane;OOC] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CH4(4)+S(2777)=CH3(24)+S(2768) 4.450000e-03 4.691 19.868
50068. CH3(24) + S(2768) ⇔ CH4(4) + S(3032) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.8+5.0+5.8
Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(27.6562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C/H2/NonDeC;C_methyl] for rate rule [C/H2/Cs/Cs\Cs|O;C_methyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -6.54
S298 (cal/mol*K) = 3.30
G298 (kcal/mol) = -7.53
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(3032); CH3(24), CH4(4); ! Estimated using template [C/H2/NonDeC;C_methyl] for rate rule [C/H2/Cs/Cs\Cs|O;C_methyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH3(24)+S(2768)=CH4(4)+S(3032) 1.606000e-02 4.340 6.610
52677. C2H5(36) + S(2777) ⇔ C2H4(34) + S(2768) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.8+7.9
Arrhenius(A=(30034.5,'m^3/(mol*s)'), n=1.00875, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -52.16
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -50.41
! Template reaction: Disproportionation ! Flux pairs: C2H5(36), C2H4(34); S(2777), S(2768); ! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+S(2777)=C2H4(34)+S(2768) 3.003453e+10 1.009 -0.600
63955. S(2768) + S(436) ⇔ S(504) + S(2777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.00
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(2777); S(436), S(504); ! Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] ! Euclidian distance = 1.0 ! family: H_Abstraction S(2768)+S(436)=S(504)+S(2777) 9.200000e-02 3.960 6.630
63985. S(504) + S(3032) ⇔ S(2768) + S(436) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.1+4.8+5.3
Arrhenius(A=(6.64811e-12,'m^3/(mol*s)'), n=4.90568, Ea=(-10.3073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -8.79
! Template reaction: H_Abstraction ! Flux pairs: S(3032), S(2768); S(504), S(436); ! Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction S(504)+S(3032)=S(2768)+S(436) 6.648107e-06 4.906 -2.464
79217. S(2777) + S(5200) ⇔ S(2768) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -41.95
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -43.31
! Template reaction: Disproportionation ! Flux pairs: S(5200), S(5695); S(2777), S(2768); ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(2777)+S(5200)=S(2768)+S(5695) 1.210000e+13 0.000 0.000
79267. S(3032) + S(5200) ⇔ S(2768) + S(5695) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -52.20
S298 (cal/mol*K) = -0.36
G298 (kcal/mol) = -52.10
! Template reaction: Disproportionation ! Flux pairs: S(5200), S(5695); S(3032), S(2768); ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(3032)+S(5200)=S(2768)+S(5695) 2.350000e+12 0.000 0.000
83868. S(2777) + S(3701) ⇔ S(2768) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+3.4+4.6+5.3
Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = 6.04
G298 (kcal/mol) = -10.70
! Template reaction: H_Abstraction ! Flux pairs: S(2777), S(2768); S(3701), S(3620); ! Estimated using template [O_sec;OOC] for rate rule [O/H/OneDeC;OOC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(2777)+S(3701)=S(2768)+S(3620) 9.200000e-02 3.960 6.630
83911. S(3032) + S(3701) ⇔ S(2768) + S(3620) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.4+4.4+5.0
Arrhenius(A=(6.18902e-07,'m^3/(mol*s)'), n=3.52664, Ea=(18.2935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -19.15
S298 (cal/mol*K) = 1.13
G298 (kcal/mol) = -19.49
! Template reaction: H_Abstraction ! Flux pairs: S(3032), S(2768); S(3701), S(3620); ! Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction S(3032)+S(3701)=S(2768)+S(3620) 6.189024e-01 3.527 4.372
88993. H(11) + S(2777) ⇔ S(2768) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.4+7.5
Arrhenius(A=(8.85448e+06,'m^3/(mol*s)'), n=0.215594, Ea=(6.38946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] Euclidian distance = 1.0 family: R_Recombination""")
H298 (kcal/mol) = -88.20
S298 (cal/mol*K) = -27.61
G298 (kcal/mol) = -79.97
! Template reaction: R_Recombination ! Flux pairs: H(11), S(2768); S(2777), S(2768); ! Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe] ! Euclidian distance = 1.0 ! family: R_Recombination H(11)+S(2777)=S(2768) 8.854475e+12 0.216 1.527
88998. H(11) + S(3032) ⇔ S(2768) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC Exact match found for rate rule [C_rad/H/NonDeC;H_rad] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.45
S298 (cal/mol*K) = -32.52
G298 (kcal/mol) = -88.76
! Template reaction: R_Recombination ! Flux pairs: S(3032), S(2768); H(11), S(2768); ! From training reaction 59 used for H_rad;C_rad/H/NonDeC ! Exact match found for rate rule [C_rad/H/NonDeC;H_rad] ! Euclidian distance = 0 ! family: R_Recombination H(11)+S(3032)=S(2768) 2.000000e+13 0.000 0.000
89009. C7H11(70) + S(3032) ⇔ C7H10(1) + S(2768) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -55.22
S298 (cal/mol*K) = -23.00
G298 (kcal/mol) = -48.37
! Template reaction: Disproportionation ! Flux pairs: S(3032), S(2768); C7H11(70), C7H10(1); ! Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+S(3032)=C7H10(1)+S(2768) 2.052000e+14 -0.350 0.000
89013. C7H11(70) + S(2777) ⇔ C7H10(1) + S(2768) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 2.2360679775 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -44.97
S298 (cal/mol*K) = -18.09
G298 (kcal/mol) = -39.58
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 2.2360679775 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H11(70)+S(2777)=C7H10(1)+S(2768) 9.640000e+13 0.000 0.000
89073. C7H11(139) + S(3032) ⇔ C7H10(121) + S(2768) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -64.89
S298 (cal/mol*K) = -10.21
G298 (kcal/mol) = -61.85
! Template reaction: Disproportionation ! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(139)+S(3032)=C7H10(121)+S(2768) 1.026000e+14 -0.350 0.000
89077. C7H11(139) + S(2777) ⇔ C7H10(121) + S(2768) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -54.64
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -53.06
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Csrad] for rate rule [O_rad/NonDeO;C/H2/Nd_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H11(139)+S(2777)=C7H10(121)+S(2768) 4.820000e+13 0.000 0.000
89108. C7H9(44) + S(3032) ⇔ C7H8(151) + S(2768) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -50.38
S298 (cal/mol*K) = -3.30
G298 (kcal/mol) = -49.40
! Template reaction: Disproportionation ! Flux pairs: S(3032), S(2768); C7H9(44), C7H8(151); ! Estimated using template [C_rad/H/NonDeC;C/H2/Nd_Csrad] for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad/H/Cd] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(44)+S(3032)=C7H8(151)+S(2768) 2.052000e+14 -0.350 0.000
89117. C7H9(144) + S(3032) ⇔ C7H8(151) + S(2768) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(2.052e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -59.98
S298 (cal/mol*K) = -3.54
G298 (kcal/mol) = -58.93
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation C7H9(144)+S(3032)=C7H8(151)+S(2768) 2.052000e+14 -0.350 0.000
89121. C2H5(36) + S(3032) ⇔ C2H4(34) + S(2768) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.6+6.5
Arrhenius(A=(6.33e+14,'cm^3/(mol*s)','*|/',2), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -62.41
S298 (cal/mol*K) = -10.78
G298 (kcal/mol) = -59.19
! Template reaction: Disproportionation ! Flux pairs: S(3032), S(2768); C2H5(36), C2H4(34); ! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H5(36)+S(3032)=C2H4(34)+S(2768) 6.330000e+14 -0.700 0.000
89266. S(1279) + S(3032) ⇔ S(2768) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -54.44
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = -53.68
! Template reaction: Disproportionation ! Flux pairs: S(3032), S(2768); S(1279), S(1330); ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1279)+S(3032)=S(2768)+S(1330) 2.350000e+12 0.000 0.000
89270. S(1279) + S(2777) ⇔ S(2768) + S(1330) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -44.19
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = -44.90
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1279)+S(2777)=S(2768)+S(1330) 1.210000e+13 0.000 0.000
89291. S(993) + S(3032) ⇔ S(2768) + S(1081) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+13,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -56.63
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -54.13
! Template reaction: Disproportionation ! From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;C/H/NdNd_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(993)+S(3032)=S(2768)+S(1081) 2.560000e+13 -0.350 0.000
89327. S(1856) + S(3032) ⇔ S(2768) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -71.65
S298 (cal/mol*K) = -10.02
G298 (kcal/mol) = -68.67
! Template reaction: Disproportionation ! Flux pairs: S(3032), S(2768); S(1856), S(1947); ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1856)+S(3032)=S(2768)+S(1947) 2.350000e+12 0.000 0.000
89331. S(1856) + S(2777) ⇔ S(2768) + S(1947) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -61.40
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -59.88
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(1856)+S(2777)=S(2768)+S(1947) 1.210000e+13 0.000 0.000
89388. C6H7(2278) + S(3032) ⇔ S(2768) + C6H6(2428) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(1.026e+14,'cm^3/(mol*s)','*|/',2), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -74.91
S298 (cal/mol*K) = -13.28
G298 (kcal/mol) = -70.96
! Template reaction: Disproportionation ! Flux pairs: S(3032), S(2768); C6H7(2278), C6H6(2428); ! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C6H7(2278)+S(3032)=S(2768)+C6H6(2428) 1.026000e+14 -0.350 0.000
89408. S(2768) + S(3032) ⇔ S(2768) + S(2777) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+6.2+6.7
Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] Euclidian distance = 0 family: H_Abstraction Ea raised from -36.0 to -36.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -8.79
! Template reaction: H_Abstraction ! Flux pairs: S(2768), S(2777); S(3032), S(2768); ! Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] ! Euclidian distance = 0 ! family: H_Abstraction ! Ea raised from -36.0 to -36.0 kJ/mol. S(2768)+S(3032)=S(2768)+S(2777) 2.510000e-11 6.770 -8.600
31618. S(1589) ⇔ OH(13) + S(2166) Cyclic_Ether_Formation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+7.7+8.7+9.1
Arrhenius(A=(3.63e+10,'s^-1','*|/',1.41), n=0, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 16 used for R4OO_SSS;C_rad/H/NonDeC_intra;OOH Exact match found for rate rule [R4OO_SSS;C_rad/H/NonDeC_intra;OOH] Euclidian distance = 0 family: Cyclic_Ether_Formation""")
H298 (kcal/mol) = -34.42
S298 (cal/mol*K) = 9.78
G298 (kcal/mol) = -37.34
! Template reaction: Cyclic_Ether_Formation ! Flux pairs: S(1589), S(2166); S(1589), OH(13); ! From training reaction 16 used for R4OO_SSS;C_rad/H/NonDeC_intra;OOH ! Exact match found for rate rule [R4OO_SSS;C_rad/H/NonDeC_intra;OOH] ! Euclidian distance = 0 ! family: Cyclic_Ether_Formation S(1589)=OH(13)+S(2166) 3.630000e+10 0.000 13.000
90999. S(3032) + S(3892) ⇔ S(2768) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for C_rad/H/NonDeC;O_Csrad Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -37.85
S298 (cal/mol*K) = -2.15
G298 (kcal/mol) = -37.21
! Template reaction: Disproportionation ! Flux pairs: S(3032), S(2768); S(3892), S(3736); ! From training reaction 61 used for C_rad/H/NonDeC;O_Csrad ! Exact match found for rate rule [C_rad/H/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(3032)+S(3892)=S(2768)+S(3736) 2.350000e+12 0.000 0.000
91003. S(2777) + S(3892) ⇔ S(2768) + S(3736) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 67 used for O_rad/NonDeO;O_Csrad Exact match found for rate rule [O_rad/NonDeO;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -27.60
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -28.43
! Template reaction: Disproportionation ! From training reaction 67 used for O_rad/NonDeO;O_Csrad ! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(2777)+S(3892)=S(2768)+S(3736) 1.210000e+13 0.000 0.000
52932. H(11) + S(3670) ⇔ S(3620) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.9+6.5+6.9
Arrhenius(A=(1.54607e+06,'m^3/(mol*s)'), n=0.466452, Ea=(32.4943,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 188 used for Ck_O;HJ Exact match found for rate rule [Ck_O;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -58.77
S298 (cal/mol*K) = -25.20
G298 (kcal/mol) = -51.26
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(3670), S(3620); H(11), S(3620); ! From training reaction 188 used for Ck_O;HJ ! Exact match found for rate rule [Ck_O;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(11)+S(3670)=S(3620) 1.546073e+12 0.466 7.766
52971. OH(13) + S(3620) ⇔ H2O(15) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.5+5.9+6.1
Arrhenius(A=(6.03e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;Cdpri_Rrad] for rate rule [O_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -60.03
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -59.74
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); OH(13), H2O(15); ! Estimated using template [O_pri_rad;Cdpri_Rrad] for rate rule [O_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(13)+S(3620)=H2O(15)+S(3670) 6.030000e+12 0.000 6.000
53034. HO2(18) + S(3620) ⇔ H2O2(19) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.15894,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -28.86
S298 (cal/mol*K) = -1.29
G298 (kcal/mol) = -28.48
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); HO2(18), H2O2(19); ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HO2(18)+S(3620)=H2O2(19)+S(3670) 4.158935e+06 2.018 -1.200
53138. O2(9) + S(3620) ⇔ HO2(18) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.9+4.6+5.0
Arrhenius(A=(1.12666e+06,'m^3/(mol*s)'), n=0, Ea=(40.4446,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;COpri_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = 9.67
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = 8.61
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); O2(9), HO2(18); ! Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;COpri_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation O2(9)+S(3620)=HO2(18)+S(3670) 1.126662e+12 0.000 9.666
53366. C7H9(44) + S(3620) ⇔ C7H10(157) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.5+5.5+5.5
Arrhenius(A=(311448,'m^3/(mol*s)'), n=0, Ea=(0.75312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/TwoDe;XH_s_Rrad] for rate rule [C_rad/H/TwoDe;COpri_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -17.23
S298 (cal/mol*K) = 1.86
G298 (kcal/mol) = -17.78
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); C7H9(44), C7H10(157); ! Estimated using template [C_rad/H/TwoDe;XH_s_Rrad] for rate rule [C_rad/H/TwoDe;COpri_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation C7H9(44)+S(3620)=C7H10(157)+S(3670) 3.114482e+11 0.000 0.180
53386. C7H9(44) + S(3620) ⇔ C7H10(1) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;COpri_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -19.19
S298 (cal/mol*K) = -18.00
G298 (kcal/mol) = -13.83
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); C7H9(44), C7H10(1); ! Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;COpri_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(44)+S(3620)=C7H10(1)+S(3670) 1.526000e+12 0.000 -0.550
53835. C5H7(239) + S(3620) ⇔ C5H8(433) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.2+6.3
Arrhenius(A=(4.17565e+06,'m^3/(mol*s)'), n=-0.07, Ea=(4.69445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cd;XH_s_Rrad] for rate rule [C_rad/H2/Cd;COpri_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -21.23
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = -20.80
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); C5H7(239), C5H8(433); ! Estimated using template [C_rad/H2/Cd;XH_s_Rrad] for rate rule [C_rad/H2/Cd;COpri_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C5H7(239)+S(3620)=C5H8(433)+S(3670) 4.175652e+12 -0.070 1.122
54356. S(993) + S(3620) ⇔ S(1089) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.4
Arrhenius(A=(25.7788,'m^3/(mol*s)'), n=1.79333, Ea=(-4.46293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Csrad] Euclidian distance = 2.2360679775 family: Disproportionation""")
H298 (kcal/mol) = -26.82
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = -25.93
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); S(993), S(1089); ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Csrad] ! Euclidian distance = 2.2360679775 ! family: Disproportionation S(993)+S(3620)=S(1089)+S(3670) 2.577884e+07 1.793 -1.067
54781. C7H15(68) + S(3620) ⇔ C7H16(10) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/Cs;Cdpri_Rrad] for rate rule [C_rad/H2/Cs;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -42.33
S298 (cal/mol*K) = -6.99
G298 (kcal/mol) = -40.25
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); C7H15(68), C7H16(10); ! Estimated using template [C_rad/H2/Cs;Cdpri_Rrad] for rate rule [C_rad/H2/Cs;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C7H15(68)+S(3620)=C7H16(10)+S(3670) 9.640000e+11 0.000 6.000
54864. S(1540) + S(3620) ⇔ S(1542) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.15894,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -29.43
S298 (cal/mol*K) = -2.41
G298 (kcal/mol) = -28.71
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); S(1540), S(1542); ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1540)+S(3620)=S(1542)+S(3670) 4.158935e+06 2.018 -1.200
54947. C7H15(67) + S(3620) ⇔ C7H16(10) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.3+5.8+6.0
Arrhenius(A=(4.58e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cdpri_Rrad] for rate rule [C_rad/H/NonDeC;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -39.68
S298 (cal/mol*K) = -8.70
G298 (kcal/mol) = -37.09
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); C7H15(67), C7H16(10); ! Estimated using template [C_rad/H/NonDeC;Cdpri_Rrad] for rate rule [C_rad/H/NonDeC;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C7H15(67)+S(3620)=C7H16(10)+S(3670) 4.580000e+12 0.000 6.000
55030. S(1583) + S(3620) ⇔ S(1582) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.15894,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -29.43
S298 (cal/mol*K) = -2.41
G298 (kcal/mol) = -28.71
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); S(1583), S(1582); ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1583)+S(3620)=S(1582)+S(3670) 4.158935e+06 2.018 -1.200
55637. S(1589) + S(3620) ⇔ S(1582) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.2+6.2+6.2
Arrhenius(A=(1.97204e+07,'m^3/(mol*s)'), n=-0.28, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/NonDeC;XH_s_Rrad] for rate rule [C_rad/H/NonDeC;COpri_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -39.68
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = -37.57
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); S(1589), S(1582); ! Estimated using template [C_rad/H/NonDeC;XH_s_Rrad] for rate rule [C_rad/H/NonDeC;COpri_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(1589)+S(3620)=S(1582)+S(3670) 1.972035e+13 -0.280 1.200
55810. S(2298) + S(3620) ⇔ S(2335) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.15894,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -29.43
S298 (cal/mol*K) = -2.41
G298 (kcal/mol) = -28.71
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); S(2298), S(2335); ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(2298)+S(3620)=S(2335)+S(3670) 4.158935e+06 2.018 -1.200
56143. S(2777) + S(3620) ⇔ S(2768) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.15894,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -29.43
S298 (cal/mol*K) = -2.41
G298 (kcal/mol) = -28.71
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); S(2777), S(2768); ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(2777)+S(3620)=S(2768)+S(3670) 4.158935e+06 2.018 -1.200
56213. S(3032) + S(3620) ⇔ S(2768) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.2+6.2+6.2
Arrhenius(A=(1.97204e+07,'m^3/(mol*s)'), n=-0.28, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/NonDeC;XH_s_Rrad] for rate rule [C_rad/H/NonDeC;COpri_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -39.68
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -37.50
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); S(3032), S(2768); ! Estimated using template [C_rad/H/NonDeC;XH_s_Rrad] for rate rule [C_rad/H/NonDeC;COpri_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(3032)+S(3620)=S(2768)+S(3670) 1.972035e+13 -0.280 1.200
56530. S(3620) + S(3620) ⇔ S(3701) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.4
Arrhenius(A=(25.7788,'m^3/(mol*s)'), n=1.79333, Ea=(-4.46293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Csrad] Euclidian distance = 2.2360679775 family: Disproportionation""")
H298 (kcal/mol) = -20.53
S298 (cal/mol*K) = -8.45
G298 (kcal/mol) = -18.01
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); S(3620), S(3701); ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Csrad] ! Euclidian distance = 2.2360679775 ! family: Disproportionation S(3620)+S(3620)=S(3701)+S(3670) 2.577884e+07 1.793 -1.067
56888. S(158) + S(3620) ⇔ S(215) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.15894,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -29.43
S298 (cal/mol*K) = -2.41
G298 (kcal/mol) = -28.71
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); S(158), S(215); ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;COpri_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(158)+S(3620)=S(215)+S(3670) 4.158935e+06 2.018 -1.200
59136. S(3737) ⇔ HO2(18) + S(3670) HO2_Elimination_from_PeroxyRadical
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+5.4+7.9+9.2
Arrhenius(A=(9.58174e+10,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OO] Euclidian distance = 0 family: HO2_Elimination_from_PeroxyRadical""")
H298 (kcal/mol) = 20.00
S298 (cal/mol*K) = 33.58
G298 (kcal/mol) = 9.99
! Template reaction: HO2_Elimination_from_PeroxyRadical ! Flux pairs: S(3737), S(3670); S(3737), HO2(18); ! Estimated using an average for rate rule [R2OO] ! Euclidian distance = 0 ! family: HO2_Elimination_from_PeroxyRadical S(3737)=HO2(18)+S(3670) 9.581740e+10 0.573 33.310
62224. CH3(24) + S(3620) ⇔ CH4(4) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.2+5.7+5.9
Arrhenius(A=(3.35407e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cdpri_Rrad] for rate rule [C_methyl;Cdpri_Orad] Euclidian distance = 1.41421356237 family: Disproportionation""")
H298 (kcal/mol) = -46.23
S298 (cal/mol*K) = -4.02
G298 (kcal/mol) = -45.03
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); CH3(24), CH4(4); ! Estimated using template [Cs_rad;Cdpri_Rrad] for rate rule [C_methyl;Cdpri_Orad] ! Euclidian distance = 1.41421356237 ! family: Disproportionation CH3(24)+S(3620)=CH4(4)+S(3670) 3.354068e+12 0.000 6.000
73005. O(12) + S(3620) ⇔ OH(13) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.5+7.6
Arrhenius(A=(2837.49,'m^3/(mol*s)'), n=1.25, Ea=(-1.98043,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_atom_triplet;XH_s_Rrad] for rate rule [O_atom_triplet;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -43.99
S298 (cal/mol*K) = 3.25
G298 (kcal/mol) = -44.96
! Template reaction: Disproportionation ! Flux pairs: S(3620), S(3670); O(12), OH(13); ! Estimated using template [O_atom_triplet;XH_s_Rrad] for rate rule [O_atom_triplet;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation O(12)+S(3620)=OH(13)+S(3670) 2.837491e+09 1.250 -0.473
91737. H(11) + S(3620) ⇔ H2(14) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.2+5.7+5.9
Arrhenius(A=(3.48031e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cdpri_Rrad] for rate rule [H_rad;Cdpri_Orad] Euclidian distance = 1.41421356237 family: Disproportionation""")
H298 (kcal/mol) = -45.43
S298 (cal/mol*K) = 1.63
G298 (kcal/mol) = -45.92
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cdpri_Rrad] for rate rule [H_rad;Cdpri_Orad] ! Euclidian distance = 1.41421356237 ! family: Disproportionation H(11)+S(3620)=H2(14)+S(3670) 3.480312e+12 0.000 6.000
92094. C7H9(144) + S(3620) ⇔ C7H10(157) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.3+6.2
Arrhenius(A=(1.526e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.3012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cdpri_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -26.83
S298 (cal/mol*K) = 1.62
G298 (kcal/mol) = -27.31
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cdpri_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C7H9(144)+S(3620)=C7H10(157)+S(3670) 1.526000e+12 0.000 -0.550
92411. S(303) + S(3620) ⇔ S(215) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.3+5.8+6.0
Arrhenius(A=(4.58e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cdpri_Rrad] for rate rule [C_rad/H/NonDeC;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -39.68
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = -37.57
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;Cdpri_Rrad] for rate rule [C_rad/H/NonDeC;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation S(303)+S(3620)=S(215)+S(3670) 4.580000e+12 0.000 6.000
92604. S(1071) + S(3620) ⇔ S(1089) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.3+5.8+6.0
Arrhenius(A=(4.58e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H/NonDeC;Cdpri_Rrad] for rate rule [C_rad/H/NonDeC;Cdpri_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -37.63
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = -35.52
! Template reaction: Disproportionation ! Estimated using template [C_rad/H/NonDeC;Cdpri_Rrad] for rate rule [C_rad/H/NonDeC;Cdpri_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation S(1071)+S(3620)=S(1089)+S(3670) 4.580000e+12 0.000 6.000
94009. S(436) + S(3620) ⇔ S(504) + S(3670) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.9+7.2+7.4
Arrhenius(A=(4.15894,'m^3/(mol*s)'), n=2.0175, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -29.43
S298 (cal/mol*K) = -2.41
G298 (kcal/mol) = -28.71
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation S(436)+S(3620)=S(504)+S(3670) 4.158935e+06 2.018 -1.200
91825. O2(9) + S(3670) ⇔ S(7114) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.5+6.3+6.7
Arrhenius(A=(0.676919,'m^3/(mol*s)'), n=2.24862, Ea=(19.7798,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;O2b] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 16.4 to 19.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.92
S298 (cal/mol*K) = -29.37
G298 (kcal/mol) = 12.67
! Template reaction: R_Addition_MultipleBond ! Flux pairs: O2(9), S(7114); S(3670), S(7114); ! Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;O2b] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 16.4 to 19.8 kJ/mol to match endothermicity of reaction. O2(9)+S(3670)=S(7114) 6.769189e+05 2.249 4.727